Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/198790/Gau-1503697.inp" -scrdir="/scratch/webmo-1704971/198790/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1503698. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 17-Dec-2024 ****************************************** ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ---------------------------------------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; --------------------------------- C6H4O2NCl meta-chloronitrobenzene --------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 5 B7 6 A6 1 D5 0 Cl 4 B8 5 A7 6 D6 0 H 3 B9 4 A8 5 D7 0 N 2 B10 1 A9 6 D8 0 O 11 B11 2 A10 1 D9 0 O 11 B12 2 A11 1 D10 0 H 1 B13 2 A12 3 D11 0 Variables: B1 1.38722 B2 1.38801 B3 1.38601 B4 1.39073 B5 1.38878 B6 1.08253 B7 1.08174 B8 1.75112 B9 1.07953 B10 1.47827 B11 1.22416 B12 1.22406 B13 1.07993 A1 122.59604 A2 117.79952 A3 121.24548 A4 118.27076 A5 119.79705 A6 120.73502 A7 119.48282 A8 121.89502 A9 119.02156 A10 117.47749 A11 117.63454 A12 119.76635 D1 0. D2 0. D3 0. D4 180. D5 180. D6 180. D7 180. D8 180. D9 0. D10 180. D11 180. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.387221 3 6 0 1.169387 0.000000 2.134961 4 6 0 2.374466 0.000000 1.450257 5 6 0 2.414293 0.000000 0.060099 6 6 0 1.223126 0.000000 -0.657781 7 1 0 1.251960 0.000000 -1.739926 8 1 0 3.367735 0.000000 -0.450894 9 17 0 3.873512 0.000000 2.355391 10 1 0 1.126241 0.000000 3.213629 11 7 0 -1.292658 0.000000 2.104389 12 8 0 -2.313455 0.000000 1.428714 13 8 0 -1.263029 0.000000 3.328093 14 1 0 -0.937441 0.000000 -0.536147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387221 0.000000 3 C 2.434240 1.388013 0.000000 4 C 2.782326 2.375303 1.386014 0.000000 5 C 2.415041 2.755007 2.419679 1.390729 0.000000 6 C 1.388781 2.382870 2.793259 2.401959 1.390766 7 H 2.143536 3.368449 3.875767 3.381906 2.142687 8 H 3.397785 3.836705 3.394022 2.144985 1.081742 9 Cl 4.533427 3.992674 2.713094 1.751115 2.719868 10 H 3.405265 2.145737 1.079531 2.160451 3.406440 11 N 2.469700 1.478275 2.462235 3.725009 4.233275 12 O 2.719062 2.313827 3.553727 4.687971 4.921861 13 O 3.559697 2.315648 2.709282 4.093609 4.919602 14 H 1.079930 2.139659 3.401991 3.861934 3.404355 6 7 8 9 10 6 C 0.000000 7 H 1.082529 0.000000 8 H 2.154565 2.477520 0.000000 9 Cl 4.012947 4.862526 2.851499 0.000000 10 H 3.872622 4.955151 4.295699 2.878206 0.000000 11 N 3.736142 4.610189 5.314954 5.172264 2.661106 12 O 4.106199 4.769955 5.984050 6.255980 3.875233 13 O 4.697676 5.657737 5.977016 5.227829 2.392010 14 H 2.163989 2.498512 4.306021 5.613044 4.280141 11 12 13 14 11 N 0.000000 12 O 1.224158 0.000000 13 O 1.224062 2.170492 0.000000 14 H 2.664321 2.398769 3.877932 0.000000 Stoichiometry C6H4ClNO2 Framework group CS[SG(C6H4ClNO2)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.417975 -1.721462 0.000000 2 6 0 0.865576 -0.408437 0.000000 3 6 0 0.000000 0.676625 -0.000000 4 6 0 -1.361552 0.417374 -0.000000 5 6 0 -1.847798 -0.885581 -0.000000 6 6 0 -0.951972 -1.949407 0.000000 7 1 0 -1.328430 -2.964370 0.000000 8 1 0 -2.915122 -1.061605 -0.000000 9 17 0 -2.488370 1.757779 -0.000000 10 1 0 0.388882 1.683679 -0.000000 11 7 0 2.320498 -0.146716 0.000000 12 8 0 3.068684 -1.115623 0.000000 13 8 0 2.687294 1.021098 0.000000 14 1 0 1.132283 -2.531408 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3154468 0.7210540 0.5498310 Standard basis: 6-311+G(2d,p) (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 7 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 8 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 9 0 S 6 1.00 0.000000000000 0.1058190000D+06 0.7380002465D-03 0.1587200000D+05 0.5718001910D-02 0.3619650000D+04 0.2949500985D-01 0.1030800000D+04 0.1172860392D+00 0.3399080000D+03 0.3629491212D+00 0.1245380000D+03 0.5841491951D+00 S 3 1.00 0.000000000000 0.1245380000D+03 0.1341769734D+00 0.4951350000D+02 0.6242498762D+00 0.2080560000D+02 0.2917559421D+00 S 1 1.00 0.000000000000 0.6583460000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.2564680000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.5597630000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1832730000D+00 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4830000000D-01 0.1000000000D+01 0.1000000000D+01 P 5 1.00 0.000000000000 0.5897760000D+03 0.3665569355D-02 0.1398490000D+03 0.2836791942D-01 0.4514130000D+02 0.1247566028D+00 0.1687330000D+02 0.3396546305D+00 0.2771520000D+01 0.7475859630D+00 P 2 1.00 0.000000000000 0.6741100000D+01 -0.1572243813D+01 0.2771520000D+01 0.9923888817D+00 P 1 1.00 0.000000000000 0.1023870000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.3813680000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1094370000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1500000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3750000000D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 11 0 S 6 1.00 0.000000000000 0.6293480000D+04 0.1969788147D-02 0.9490440000D+03 0.1496128592D-01 0.2187760000D+03 0.7350053084D-01 0.6369160000D+02 0.2489367658D+00 0.1882820000D+02 0.6024594331D+00 0.2720230000D+01 0.2562017589D+00 SP 3 1.00 0.000000000000 0.3063310000D+02 0.1119060795D+00 0.3831191864D-01 0.7026140000D+01 0.9216666549D+00 0.2374031155D+00 0.2112050000D+01 -0.2569191826D-02 0.8175923978D+00 SP 1 1.00 0.000000000000 0.6840090000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2008780000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.6390000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1826000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.4565000000D+00 0.1000000000D+01 **** 12 0 S 6 1.00 0.000000000000 0.8588500000D+04 0.1895150083D-02 0.1297230000D+04 0.1438590063D-01 0.2992960000D+03 0.7073200310D-01 0.8737710000D+02 0.2400010105D+00 0.2567890000D+02 0.5947970261D+00 0.3740040000D+01 0.2808020123D+00 SP 3 1.00 0.000000000000 0.4211750000D+02 0.1138890124D+00 0.3651139738D-01 0.9628370000D+01 0.9208111006D+00 0.2371529830D+00 0.2853320000D+01 -0.3274470358D-02 0.8197019412D+00 SP 1 1.00 0.000000000000 0.9056610000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2556110000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.8450000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2584000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6460000000D+00 0.1000000000D+01 **** 13 0 S 6 1.00 0.000000000000 0.8588500000D+04 0.1895150083D-02 0.1297230000D+04 0.1438590063D-01 0.2992960000D+03 0.7073200310D-01 0.8737710000D+02 0.2400010105D+00 0.2567890000D+02 0.5947970261D+00 0.3740040000D+01 0.2808020123D+00 SP 3 1.00 0.000000000000 0.4211750000D+02 0.1138890124D+00 0.3651139738D-01 0.9628370000D+01 0.9208111006D+00 0.2371529830D+00 0.2853320000D+01 -0.3274470358D-02 0.8197019412D+00 SP 1 1.00 0.000000000000 0.9056610000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2556110000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.8450000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2584000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6460000000D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 236 symmetry adapted cartesian basis functions of A' symmetry. There are 86 symmetry adapted cartesian basis functions of A" symmetry. There are 216 symmetry adapted basis functions of A' symmetry. There are 86 symmetry adapted basis functions of A" symmetry. 302 basis functions, 469 primitive gaussians, 322 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 558.0740625142 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 302 RedAO= T EigKep= 2.16D-06 NBF= 216 86 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 216 86 ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") Virtual (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -896.509527652 A.U. after 15 cycles NFock= 15 Conv=0.50D-08 -V/T= 2.0030 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") Virtual (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.57714 -19.17470 -19.17466 -14.56961 -10.27117 Alpha occ. eigenvalues -- -10.26026 -10.22426 -10.22274 -10.22012 -10.21943 Alpha occ. eigenvalues -- -9.49140 -7.25603 -7.24630 -7.24589 -1.25082 Alpha occ. eigenvalues -- -1.07792 -0.93246 -0.88184 -0.82531 -0.77935 Alpha occ. eigenvalues -- -0.72810 -0.65141 -0.61584 -0.58194 -0.55576 Alpha occ. eigenvalues -- -0.53950 -0.53530 -0.50727 -0.48590 -0.47039 Alpha occ. eigenvalues -- -0.43268 -0.41993 -0.40294 -0.36733 -0.34277 Alpha occ. eigenvalues -- -0.33531 -0.33071 -0.31594 -0.30690 -0.28389 Alpha virt. eigenvalues -- -0.11448 -0.05618 -0.02972 -0.01605 -0.00304 Alpha virt. eigenvalues -- 0.01471 0.01813 0.03682 0.04077 0.04750 Alpha virt. eigenvalues -- 0.05024 0.07058 0.07788 0.08149 0.08694 Alpha virt. eigenvalues -- 0.10060 0.10357 0.11466 0.11545 0.12222 Alpha virt. eigenvalues -- 0.12360 0.12851 0.13613 0.14253 0.15630 Alpha virt. eigenvalues -- 0.16252 0.16658 0.16852 0.17299 0.17902 Alpha virt. eigenvalues -- 0.18425 0.19535 0.19868 0.20528 0.20821 Alpha virt. eigenvalues -- 0.21231 0.21947 0.22373 0.24477 0.24496 Alpha virt. eigenvalues -- 0.25258 0.26131 0.26227 0.26790 0.27190 Alpha virt. eigenvalues -- 0.28151 0.29287 0.29824 0.30420 0.33289 Alpha virt. eigenvalues -- 0.34659 0.37263 0.38560 0.39530 0.40752 Alpha virt. eigenvalues -- 0.41195 0.42415 0.42697 0.43292 0.43806 Alpha virt. eigenvalues -- 0.43995 0.46399 0.47985 0.49037 0.49945 Alpha virt. eigenvalues -- 0.49983 0.50028 0.51471 0.52853 0.55445 Alpha virt. eigenvalues -- 0.55491 0.56470 0.58575 0.59350 0.61118 Alpha virt. eigenvalues -- 0.61136 0.61561 0.62728 0.63557 0.65650 Alpha virt. eigenvalues -- 0.67404 0.67915 0.69983 0.72326 0.73749 Alpha virt. eigenvalues -- 0.74907 0.76059 0.76613 0.77109 0.78515 Alpha virt. eigenvalues -- 0.79779 0.80440 0.80759 0.82048 0.83435 Alpha virt. eigenvalues -- 0.84859 0.86666 0.89359 0.89598 0.92732 Alpha virt. eigenvalues -- 0.96386 0.99200 1.02312 1.03225 1.05509 Alpha virt. eigenvalues -- 1.06217 1.06850 1.10970 1.11578 1.12382 Alpha virt. eigenvalues -- 1.13812 1.14447 1.16442 1.19121 1.19555 Alpha virt. eigenvalues -- 1.20964 1.21604 1.22891 1.25135 1.26666 Alpha virt. eigenvalues -- 1.28960 1.29199 1.29508 1.31269 1.32418 Alpha virt. eigenvalues -- 1.33205 1.34897 1.47020 1.47976 1.50218 Alpha virt. eigenvalues -- 1.50396 1.54548 1.57464 1.58782 1.61854 Alpha virt. eigenvalues -- 1.62814 1.63483 1.68095 1.70742 1.71161 Alpha virt. eigenvalues -- 1.74201 1.75918 1.82878 1.84636 1.85815 Alpha virt. eigenvalues -- 1.86250 1.88251 1.89835 2.02203 2.04038 Alpha virt. eigenvalues -- 2.14207 2.16033 2.25496 2.26080 2.27083 Alpha virt. eigenvalues -- 2.34192 2.34482 2.36913 2.39141 2.46539 Alpha virt. eigenvalues -- 2.47041 2.47822 2.52388 2.55958 2.58660 Alpha virt. eigenvalues -- 2.58675 2.59496 2.62865 2.66278 2.67939 Alpha virt. eigenvalues -- 2.74132 2.74360 2.77422 2.78524 2.79626 Alpha virt. eigenvalues -- 2.81115 2.81572 2.82810 2.85100 2.86027 Alpha virt. eigenvalues -- 2.99552 3.02503 3.05943 3.06993 3.11324 Alpha virt. eigenvalues -- 3.14702 3.18720 3.22318 3.24223 3.24692 Alpha virt. eigenvalues -- 3.27239 3.31078 3.33595 3.36199 3.37877 Alpha virt. eigenvalues -- 3.41917 3.42751 3.45277 3.50109 3.53337 Alpha virt. eigenvalues -- 3.53576 3.55265 3.55712 3.56435 3.56937 Alpha virt. eigenvalues -- 3.61311 3.61463 3.72067 3.74752 3.75804 Alpha virt. eigenvalues -- 3.77810 3.80378 3.86873 3.88001 3.89052 Alpha virt. eigenvalues -- 3.89935 3.92624 4.02866 4.10922 4.26610 Alpha virt. eigenvalues -- 4.38278 4.46435 4.55166 4.62195 4.73678 Alpha virt. eigenvalues -- 4.77207 4.80013 4.81516 4.99775 5.01128 Alpha virt. eigenvalues -- 5.02778 5.03589 5.09316 5.25738 5.46990 Alpha virt. eigenvalues -- 5.50047 5.98048 6.32679 6.70939 6.72893 Alpha virt. eigenvalues -- 6.80167 6.83093 6.91012 6.94673 7.03251 Alpha virt. eigenvalues -- 7.16055 7.24960 7.28151 9.87605 23.56435 Alpha virt. eigenvalues -- 23.96583 23.97082 24.03959 24.09593 24.10652 Alpha virt. eigenvalues -- 25.85512 26.24893 27.33863 35.54620 49.93461 Alpha virt. eigenvalues -- 50.04524 215.87640 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -101.57714 -19.17470 -19.17466 -14.56961 -10.27117 1 1 C 1S -0.00000 0.00001 -0.00002 -0.00001 -0.00021 2 2S 0.00000 -0.00004 0.00008 0.00008 0.00002 3 2PX 0.00000 0.00007 0.00008 0.00012 -0.00008 4 2PY -0.00000 0.00000 0.00009 0.00003 0.00013 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00002 0.00084 -0.00092 -0.00113 -0.00219 7 3PX -0.00002 -0.00025 -0.00054 -0.00069 0.00071 8 3PY 0.00000 0.00037 -0.00098 -0.00063 -0.00141 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S -0.00031 -0.00891 -0.00062 0.00694 -0.00779 11 4PX 0.00015 -0.00251 0.00287 -0.00679 0.00098 12 4PY -0.00014 -0.00271 0.00003 0.00312 -0.00147 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5S 0.00109 0.07271 -0.04006 0.01389 0.08326 15 5PX 0.00065 0.00808 -0.01128 -0.00063 -0.00132 16 5PY 0.00046 0.01343 -0.01322 0.00439 0.01092 17 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 6D 0 -0.00000 -0.00001 0.00002 0.00007 0.00002 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 6D+2 0.00000 -0.00003 0.00006 0.00003 0.00001 22 6D-2 -0.00000 0.00004 -0.00006 0.00004 -0.00010 23 7D 0 0.00002 0.00027 0.00001 -0.00047 0.00046 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 7D+2 -0.00001 -0.00068 0.00010 -0.00056 0.00029 27 7D-2 -0.00011 -0.00139 -0.00039 -0.00255 -0.00091 28 2 C 1S -0.00000 -0.00001 -0.00002 0.00002 -0.00036 29 2S 0.00000 0.00004 0.00009 -0.00009 -0.00018 30 2PX -0.00001 0.00006 0.00017 0.00023 -0.00020 31 2PY -0.00000 0.00007 -0.00000 0.00004 0.00011 32 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 3S 0.00002 -0.00034 -0.00079 0.00056 -0.00133 34 3PX 0.00005 -0.00048 -0.00121 0.00008 0.00156 35 3PY 0.00002 -0.00042 -0.00002 -0.00001 -0.00096 36 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 4S 0.00013 0.00210 0.00558 0.00648 0.00222 38 4PX -0.00022 0.00106 -0.00307 0.01632 0.00081 39 4PY 0.00009 -0.01036 0.00460 0.00293 -0.00144 40 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5S 0.00092 0.01623 0.04065 -0.02239 -0.01344 42 5PX -0.00042 -0.00497 0.01260 0.01015 0.00609 43 5PY 0.00186 0.05793 -0.02312 0.00329 0.03822 44 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 6D 0 0.00000 0.00006 0.00012 -0.00001 0.00020 46 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 6D+2 0.00000 -0.00008 -0.00002 0.00026 0.00004 49 6D-2 0.00000 0.00014 -0.00008 0.00011 0.00003 50 7D 0 -0.00001 -0.00022 -0.00054 -0.00055 -0.00108 51 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 53 7D+2 -0.00021 0.00027 -0.00234 -0.00309 -0.00310 54 7D-2 -0.00002 -0.00327 0.00070 -0.00122 0.00254 55 3 C 1S -0.00000 -0.00002 -0.00000 -0.00001 0.00352 56 2S 0.00001 0.00008 0.00002 0.00008 0.00299 57 2PX -0.00000 0.00004 0.00012 0.00012 -0.00081 58 2PY 0.00001 -0.00005 -0.00002 0.00001 0.00001 59 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 3S -0.00011 -0.00122 0.00009 -0.00126 0.00028 61 3PX 0.00007 -0.00057 -0.00063 -0.00086 0.00361 62 3PY -0.00001 0.00081 0.00018 0.00040 -0.00022 63 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4S 0.00032 0.00559 -0.00900 0.00688 0.00114 65 4PX -0.00023 0.00422 -0.00024 -0.00526 0.00240 66 4PY -0.00035 -0.00049 0.00229 -0.00477 -0.00429 67 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 5S -0.00565 -0.09178 0.02266 -0.00250 -0.09076 69 5PX 0.00029 -0.01686 -0.00255 0.00140 -0.00709 70 5PY 0.00047 0.01408 0.00012 -0.00167 0.01368 71 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 6D 0 0.00001 0.00002 0.00001 0.00008 0.00007 73 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 74 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 6D+2 0.00000 0.00001 0.00001 0.00004 -0.00008 76 6D-2 -0.00001 0.00010 0.00002 0.00000 -0.00011 77 7D 0 -0.00008 -0.00019 0.00026 -0.00057 0.00045 78 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 79 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 80 7D+2 -0.00028 0.00077 -0.00121 -0.00197 -0.00724 81 7D-2 0.00032 -0.00015 0.00075 0.00153 0.00064 82 4 C 1S 0.00001 -0.00000 -0.00000 -0.00000 0.56297 83 2S -0.00002 0.00002 0.00000 0.00001 0.46311 84 2PX -0.00001 0.00005 0.00001 0.00009 -0.00085 85 2PY 0.00001 0.00005 -0.00003 -0.00007 0.00104 86 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 3S 0.00014 -0.00012 0.00002 0.00011 0.02348 88 3PX -0.00001 -0.00039 0.00007 -0.00049 0.00262 89 3PY 0.00002 -0.00034 0.00022 0.00044 -0.00284 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 4S -0.00053 0.00167 0.00438 -0.00396 -0.01036 92 4PX -0.00062 0.00122 0.00193 -0.00151 -0.00118 93 4PY 0.00077 -0.00031 -0.00075 -0.00203 0.00087 94 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 5S 0.00189 0.01053 0.00518 0.00991 0.05812 96 5PX 0.00117 0.00603 -0.00060 0.00774 0.02591 97 5PY -0.00041 -0.00690 -0.00732 -0.00271 -0.02298 98 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 6D 0 -0.00002 0.00000 0.00002 0.00003 -0.00107 100 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 101 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 102 6D+2 -0.00001 -0.00001 -0.00002 -0.00003 0.00001 103 6D-2 -0.00005 -0.00001 -0.00002 0.00000 0.00002 104 7D 0 0.00006 0.00009 -0.00017 -0.00002 0.00132 105 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 106 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 107 7D+2 0.00009 -0.00011 -0.00002 -0.00024 0.00103 108 7D-2 0.00052 -0.00020 0.00059 0.00095 0.00643 109 5 C 1S -0.00000 -0.00000 -0.00000 -0.00000 0.00329 110 2S 0.00001 -0.00000 0.00001 0.00001 0.00280 111 2PX -0.00001 0.00000 -0.00000 -0.00001 0.00014 112 2PY 0.00001 -0.00001 0.00000 -0.00000 0.00080 113 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 3S -0.00011 0.00002 -0.00007 -0.00020 0.00016 115 3PX 0.00001 -0.00007 -0.00005 0.00003 -0.00052 116 3PY -0.00007 0.00013 -0.00007 -0.00000 -0.00342 117 3PZ 0.00000 0.00000 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0.00000 0.00000 0.00000 0.02660 285 5PY -0.00000 -0.00022 -0.00000 0.00000 -0.00000 286 5PZ 0.00000 0.00000 0.00797 0.00000 0.00000 287 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 288 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 289 6D-1 0.00000 0.00000 0.00000 -0.00000 0.00000 290 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 291 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 292 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 293 7D+1 0.00000 0.00000 0.00000 -0.00000 0.00000 294 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 295 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 296 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 297 14 H 1S 0.00000 0.00000 -0.00000 -0.00000 0.00000 298 2S 0.00000 0.00000 -0.00000 -0.00000 0.00000 299 3S 0.00001 -0.00004 -0.00000 0.00018 0.00013 300 4PX -0.00000 0.00000 0.00000 0.00000 -0.00000 301 4PY 0.00000 0.00000 -0.00000 -0.00000 0.00000 302 4PZ 0.00000 0.00000 -0.00000 -0.00000 0.00000 281 282 283 284 285 281 4PY 0.10416 282 4PZ 0.00000 0.21442 283 5S 0.00000 0.00000 0.15732 284 5PX 0.00000 0.00000 0.00000 0.00659 285 5PY -0.00072 -0.00000 0.00000 -0.00000 0.00746 286 5PZ 0.00000 0.02165 0.00000 0.00000 0.00000 287 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 288 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 289 6D-1 0.00000 0.00000 -0.00000 0.00000 0.00000 290 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 291 6D-2 0.00000 0.00000 -0.00000 0.00000 0.00000 292 7D 0 0.00000 0.00000 -0.00000 0.00000 0.00000 293 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 294 7D-1 0.00000 0.00000 -0.00000 0.00000 0.00000 295 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 296 7D-2 0.00000 0.00000 -0.00000 0.00000 0.00000 297 14 H 1S -0.00000 -0.00000 0.00001 0.00001 -0.00000 298 2S 0.00000 -0.00000 0.00008 0.00003 -0.00001 299 3S -0.00024 -0.00000 -0.00013 0.00011 -0.00014 300 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 301 4PY -0.00000 -0.00000 0.00000 0.00000 0.00000 302 4PZ -0.00000 -0.00000 0.00000 0.00000 -0.00000 286 287 288 289 290 286 5PZ 0.00658 287 6D 0 0.00000 0.00010 288 6D+1 0.00000 0.00000 0.00001 289 6D-1 0.00000 0.00000 -0.00000 0.00012 290 6D+2 0.00000 -0.00000 0.00000 0.00000 0.00025 291 6D-2 0.00000 -0.00000 0.00000 0.00000 0.00000 292 7D 0 0.00000 0.00009 0.00000 0.00000 0.00000 293 7D+1 0.00000 0.00000 0.00003 -0.00000 0.00000 294 7D-1 0.00000 0.00000 -0.00000 0.00021 0.00000 295 7D+2 0.00000 -0.00000 0.00000 0.00000 0.00024 296 7D-2 0.00000 -0.00000 0.00000 0.00000 0.00000 297 14 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 298 2S -0.00000 0.00000 -0.00000 -0.00000 0.00000 299 3S -0.00000 -0.00000 0.00000 -0.00000 -0.00000 300 4PX 0.00000 -0.00000 0.00000 0.00000 0.00000 301 4PY -0.00000 0.00000 0.00000 -0.00000 0.00000 302 4PZ -0.00000 0.00000 0.00000 -0.00000 0.00000 291 292 293 294 295 291 6D-2 0.00018 292 7D 0 -0.00000 0.00038 293 7D+1 0.00000 0.00000 0.00029 294 7D-1 0.00000 0.00000 -0.00000 0.00190 295 7D+2 -0.00000 -0.00000 0.00000 0.00000 0.00123 296 7D-2 0.00019 -0.00000 0.00000 0.00000 -0.00000 297 14 H 1S -0.00000 0.00000 -0.00000 0.00000 0.00000 298 2S 0.00000 0.00000 0.00000 0.00000 0.00000 299 3S -0.00000 -0.00000 0.00000 0.00000 -0.00000 300 4PX -0.00000 -0.00000 -0.00000 0.00000 0.00000 301 4PY 0.00000 0.00000 0.00000 -0.00000 -0.00000 302 4PZ 0.00000 0.00000 -0.00000 -0.00000 -0.00000 296 297 298 299 300 296 7D-2 0.00119 297 14 H 1S -0.00000 0.08224 298 2S 0.00000 0.08323 0.16998 299 3S -0.00000 0.00943 0.02923 0.01517 300 4PX -0.00000 0.00000 0.00000 0.00000 0.00110 301 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 302 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 301 302 301 4PY 0.00109 302 4PZ 0.00000 0.00045 Gross orbital populations: 1 1 1 C 1S 1.10327 2 2S 0.88501 3 2PX 0.24609 4 2PY 0.24029 5 2PZ 0.16916 6 3S 0.78139 7 3PX 0.53344 8 3PY 0.52042 9 3PZ 0.41454 10 4S 0.39720 11 4PX 0.17255 12 4PY 0.21839 13 4PZ 0.32786 14 5S 0.04694 15 5PX 0.18273 16 5PY -0.06219 17 5PZ 0.01689 18 6D 0 0.00174 19 6D+1 0.00142 20 6D-1 0.00133 21 6D+2 0.00559 22 6D-2 0.00506 23 7D 0 0.00319 24 7D+1 0.01802 25 7D-1 0.01575 26 7D+2 0.01391 27 7D-2 0.02781 28 2 C 1S 1.10334 29 2S 0.88500 30 2PX 0.19272 31 2PY 0.25611 32 2PZ 0.19458 33 3S 0.78471 34 3PX 0.45444 35 3PY 0.55528 36 3PZ 0.47524 37 4S 0.30016 38 4PX -0.01487 39 4PY 0.16825 40 4PZ 0.31986 41 5S -0.02776 42 5PX -0.04201 43 5PY -0.48152 44 5PZ 0.01596 45 6D 0 0.00198 46 6D+1 0.00130 47 6D-1 0.00220 48 6D+2 0.00752 49 6D-2 0.00621 50 7D 0 0.00815 51 7D+1 0.01957 52 7D-1 0.03262 53 7D+2 0.05241 54 7D-2 0.02446 55 3 C 1S 1.10326 56 2S 0.88498 57 2PX 0.23978 58 2PY 0.24450 59 2PZ 0.17285 60 3S 0.78038 61 3PX 0.52925 62 3PY 0.52682 63 3PZ 0.42133 64 4S 0.42673 65 4PX 0.15210 66 4PY 0.24925 67 4PZ 0.32900 68 5S 0.60300 69 5PX 0.19880 70 5PY 0.03005 71 5PZ 0.02645 72 6D 0 0.00179 73 6D+1 0.00182 74 6D-1 0.00103 75 6D+2 0.00494 76 6D-2 0.00538 77 7D 0 0.00254 78 7D+1 0.02685 79 7D-1 0.00925 80 7D+2 0.03618 81 7D-2 0.03007 82 4 C 1S 1.10346 83 2S 0.88502 84 2PX 0.22528 85 2PY 0.21252 86 2PZ 0.18836 87 3S 0.78142 88 3PX 0.50895 89 3PY 0.49257 90 3PZ 0.46129 91 4S 0.35453 92 4PX 0.05775 93 4PY 0.03521 94 4PZ 0.31881 95 5S -0.34572 96 5PX -0.40360 97 5PY -0.32109 98 5PZ -0.02755 99 6D 0 0.00160 100 6D+1 0.00190 101 6D-1 0.00184 102 6D+2 0.00682 103 6D-2 0.00540 104 7D 0 0.00715 105 7D+1 0.03043 106 7D-1 0.03182 107 7D+2 0.04477 108 7D-2 0.07969 109 5 C 1S 1.10327 110 2S 0.88516 111 2PX 0.24166 112 2PY 0.24045 113 2PZ 0.17093 114 3S 0.78159 115 3PX 0.52104 116 3PY 0.52952 117 3PZ 0.41869 118 4S 0.40015 119 4PX 0.22783 120 4PY 0.15477 121 4PZ 0.33346 122 5S 0.31731 123 5PX 0.06263 124 5PY 0.10148 125 5PZ 0.03118 126 6D 0 0.00173 127 6D+1 0.00082 128 6D-1 0.00183 129 6D+2 0.00552 130 6D-2 0.00530 131 7D 0 0.00314 132 7D+1 0.00633 133 7D-1 0.02632 134 7D+2 0.04463 135 7D-2 0.01528 136 6 C 1S 1.10326 137 2S 0.88521 138 2PX 0.24287 139 2PY 0.23921 140 2PZ 0.17086 141 3S 0.77978 142 3PX 0.52819 143 3PY 0.51580 144 3PZ 0.42001 145 4S 0.36701 146 4PX 0.15352 147 4PY 0.19526 148 4PZ 0.33716 149 5S 0.07035 150 5PX 0.09638 151 5PY 0.00605 152 5PZ 0.01550 153 6D 0 0.00170 154 6D+1 0.00170 155 6D-1 0.00089 156 6D+2 0.00549 157 6D-2 0.00563 158 7D 0 0.00375 159 7D+1 0.02231 160 7D-1 0.00774 161 7D+2 0.01784 162 7D-2 0.01792 163 7 H 1S 0.27972 164 2S 0.52089 165 3S 0.06705 166 4PX 0.00512 167 4PY 0.01655 168 4PZ 0.00610 169 8 H 1S 0.27862 170 2S 0.51034 171 3S 0.05576 172 4PX 0.01807 173 4PY 0.00381 174 4PZ 0.00594 175 9 Cl 1S 0.77726 176 2S 1.18771 177 3S 0.89271 178 4S 1.09010 179 5S 1.01099 180 6S 1.05975 181 7S -0.17009 182 7PX -0.00139 183 7PY -0.00343 184 7PZ -0.02274 185 8PX 1.54690 186 8PY 1.54873 187 8PZ 1.54310 188 9PX 0.42213 189 9PY 0.41877 190 9PZ 0.42926 191 10PX 0.36067 192 10PY 0.34148 193 10PZ 0.39710 194 11PX 0.92267 195 11PY 0.86571 196 11PZ 1.05804 197 12PX 0.41138 198 12PY 0.35441 199 12PZ 0.51191 200 13D 0 0.00123 201 13D+1 0.00070 202 13D-1 0.00098 203 13D+2 0.00103 204 13D-2 0.00378 205 14D 0 0.00635 206 14D+1 0.00699 207 14D-1 0.00975 208 14D+2 0.00812 209 14D-2 0.01769 210 10 H 1S 0.27515 211 2S 0.49158 212 3S 0.03378 213 4PX 0.00619 214 4PY 0.01676 215 4PZ 0.00575 216 11 N 1S 1.09498 217 2S 0.89589 218 2PX 0.26601 219 2PY 0.25732 220 2PZ 0.23333 221 3S 0.90985 222 3PX 0.60344 223 3PY 0.56804 224 3PZ 0.53584 225 4S 0.39245 226 4PX 0.16483 227 4PY -0.03273 228 4PZ 0.34043 229 5S 0.19856 230 5PX 0.06607 231 5PY 0.21647 232 5PZ 0.01046 233 6D 0 0.00153 234 6D+1 0.00124 235 6D-1 0.00461 236 6D+2 0.00879 237 6D-2 0.00807 238 7D 0 0.00421 239 7D+1 0.02143 240 7D-1 0.06620 241 7D+2 0.11241 242 7D-2 0.08464 243 12 O 1S 1.08404 244 2S 0.90885 245 2PX 0.34919 246 2PY 0.31077 247 2PZ 0.29577 248 3S 1.03036 249 3PX 0.71038 250 3PY 0.64875 251 3PZ 0.61402 252 4S 0.95588 253 4PX 0.48398 254 4PY 0.40167 255 4PZ 0.47585 256 5S -0.21036 257 5PX 0.03552 258 5PY -0.00614 259 5PZ 0.01977 260 6D 0 0.00060 261 6D+1 0.00031 262 6D-1 0.00048 263 6D+2 0.00069 264 6D-2 0.00179 265 7D 0 0.00360 266 7D+1 0.00584 267 7D-1 0.00835 268 7D+2 0.00805 269 7D-2 0.01084 270 13 O 1S 1.08404 271 2S 0.90884 272 2PX 0.39088 273 2PY 0.26914 274 2PZ 0.29568 275 3S 1.03034 276 3PX 0.77737 277 3PY 0.58181 278 3PZ 0.61384 279 4S 0.95670 280 4PX 0.58028 281 4PY 0.30585 282 4PZ 0.47574 283 5S -0.21168 284 5PX 0.03058 285 5PY -0.00145 286 5PZ 0.01963 287 6D 0 0.00060 288 6D+1 0.00008 289 6D-1 0.00071 290 6D+2 0.00148 291 6D-2 0.00101 292 7D 0 0.00361 293 7D+1 0.00169 294 7D-1 0.01252 295 7D+2 0.01012 296 7D-2 0.00879 297 14 H 1S 0.27677 298 2S 0.50229 299 3S 0.04986 300 4PX 0.01127 301 4PY 0.01152 302 4PZ 0.00576 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 9.024591 0.313888 -2.330645 -1.555326 -0.836504 0.968133 2 C 0.313888 10.680325 0.218107 -2.064685 -1.960455 -0.839412 3 C -2.330645 0.218107 13.780650 -0.662606 -2.945790 -2.185377 4 C -1.555326 -2.064685 -0.662606 11.147038 -0.888229 -0.446784 5 C -0.836504 -1.960455 -2.945790 -0.888229 11.476142 1.046461 6 C 0.968133 -0.839412 -2.185377 -0.446784 1.046461 7.130311 7 H -0.072231 0.026580 -0.004321 0.043570 -0.100525 0.447920 8 H 0.035650 -0.003742 0.001804 -0.033620 0.387296 -0.047344 9 Cl 0.039004 -0.019497 0.424746 -0.882812 0.361326 0.101691 10 H 0.022753 -0.028359 0.407130 -0.054863 0.006041 0.000271 11 N -0.037638 -0.233763 0.216586 -0.046036 0.109880 -0.032754 12 O 0.175096 -0.367642 -0.029502 0.058294 -0.002883 0.124536 13 O 0.071424 -0.342361 0.128050 0.124597 -0.047282 0.022264 14 H 0.469609 -0.083068 0.019525 0.000100 0.026539 -0.078549 7 8 9 10 11 12 1 C -0.072231 0.035650 0.039004 0.022753 -0.037638 0.175096 2 C 0.026580 -0.003742 -0.019497 -0.028359 -0.233763 -0.367642 3 C -0.004321 0.001804 0.424746 0.407130 0.216586 -0.029502 4 C 0.043570 -0.033620 -0.882812 -0.054863 -0.046036 0.058294 5 C -0.100525 0.387296 0.361326 0.006041 0.109880 -0.002883 6 C 0.447920 -0.047344 0.101691 0.000271 -0.032754 0.124536 7 H 0.564702 -0.004903 -0.000632 0.000059 -0.000234 0.000134 8 H -0.004903 0.543548 -0.006018 -0.000035 0.000216 -0.000018 9 Cl -0.000632 -0.006018 16.997361 -0.006925 -0.004297 -0.000091 10 H 0.000059 -0.000035 -0.006925 0.490871 -0.013086 0.000383 11 N -0.000234 0.000216 -0.004297 -0.013086 6.253362 0.425432 12 O 0.000134 -0.000018 -0.000091 0.000383 0.425432 7.818201 13 O 0.000035 0.000035 0.005567 0.005259 0.406089 -0.056916 14 H -0.004727 -0.000325 0.000355 -0.000281 -0.009348 0.003803 13 14 1 C 0.071424 0.469609 2 C -0.342361 -0.083068 3 C 0.128050 0.019525 4 C 0.124597 0.000100 5 C -0.047282 0.026539 6 C 0.022264 -0.078549 7 H 0.000035 -0.004727 8 H 0.000035 -0.000325 9 Cl 0.005567 0.000355 10 H 0.005259 -0.000281 11 N 0.406089 -0.009348 12 O -0.056916 0.003803 13 O 7.831435 0.000022 14 H 0.000022 0.513821 Mulliken charges: 1 1 C -0.287804 2 C 0.704084 3 C -1.038356 4 C 1.261361 5 C -0.632018 6 C -0.211368 7 H 0.104574 8 H 0.127455 9 Cl -0.009778 10 H 0.170779 11 N -0.034410 12 O -0.148827 13 O -0.148218 14 H 0.142524 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.145280 2 C 0.704084 3 C -0.867577 4 C 1.261361 5 C -0.504562 6 C -0.106794 9 Cl -0.009778 11 N -0.034410 12 O -0.148827 13 O -0.148218 Electronic spatial extent (au): = 1828.8549 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.5682 Y= -2.0057 Z= -0.0000 Tot= 4.0933 Quadrupole moment (field-independent basis, Debye-Ang): XX= -74.9994 YY= -59.9133 ZZ= -64.7519 XY= 2.9608 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.4445 YY= 6.6415 ZZ= 1.8030 XY= 2.9608 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -42.4057 YYY= -6.3841 ZZZ= 0.0000 XYY= -5.9019 XXY= -3.5416 XXZ= -0.0000 XZZ= 9.2111 YZZ= 4.3105 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1673.8406 YYYY= -655.1924 ZZZZ= -69.3311 XXXY= 166.9445 XXXZ= -0.0000 YYYX= 145.5749 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -378.9941 XXZZ= -266.4645 YYZZ= -138.1237 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 47.4159 N-N= 5.580740625142D+02 E-N=-3.228795213396D+03 KE= 8.938097194632D+02 Symmetry A' KE= 8.326569184270D+02 Symmetry A" KE= 6.115280103621D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.577143 137.005280 2 O -19.174700 29.126715 3 O -19.174657 29.128424 4 O -14.569611 22.056934 5 O -10.271173 15.956565 6 O -10.260256 15.953161 7 O -10.224258 15.950697 8 O -10.222743 15.951740 9 O -10.220121 15.949633 10 O -10.219431 15.954695 11 O -9.491403 21.496680 12 O -7.256033 20.534153 13 O -7.246303 20.550922 14 O -7.245887 20.551645 15 O -1.250817 2.568792 16 O -1.077925 2.870765 17 O -0.932463 1.798439 18 O -0.881844 2.341323 19 O -0.825314 1.860659 20 O -0.779352 2.063793 21 O -0.728105 1.966437 22 O -0.651412 1.621553 23 O -0.615836 2.219833 24 O -0.581944 1.896559 25 O -0.555763 1.773815 26 O -0.539501 2.278459 27 O -0.535300 1.556170 28 O -0.507266 1.855739 29 O -0.485902 1.546584 30 O -0.470390 1.639788 31 O -0.432680 1.161683 32 O -0.419928 1.523270 33 O -0.402935 1.650625 34 O -0.367333 1.767601 35 O -0.342768 2.404544 36 O -0.335310 2.431519 37 O -0.330707 2.409853 38 O -0.315938 2.638953 39 O -0.306899 1.242173 40 O -0.283894 1.648688 41 V -0.114479 2.168368 42 V -0.056179 1.374807 43 V -0.029723 1.819532 44 V -0.016052 1.200540 45 V -0.003038 0.766499 46 V 0.014712 0.468903 47 V 0.018127 0.321686 48 V 0.036824 0.377359 49 V 0.040770 0.336386 50 V 0.047502 0.406764 51 V 0.050244 0.413422 52 V 0.070579 0.391288 53 V 0.077879 0.349651 54 V 0.081492 0.434662 55 V 0.086942 0.537112 56 V 0.100603 0.669024 57 V 0.103570 0.920829 58 V 0.114658 0.650027 59 V 0.115450 0.716251 60 V 0.122223 0.539947 61 V 0.123598 0.444509 62 V 0.128507 0.412101 63 V 0.136131 1.441184 64 V 0.142525 0.412704 65 V 0.156302 0.644327 66 V 0.162520 0.656633 67 V 0.166579 0.694491 68 V 0.168522 0.733291 69 V 0.172987 1.052440 70 V 0.179023 0.416390 71 V 0.184254 0.653232 72 V 0.195350 0.850826 73 V 0.198680 0.789963 74 V 0.205280 0.508561 75 V 0.208211 0.755762 76 V 0.212312 0.782162 77 V 0.219471 0.654263 78 V 0.223728 0.921014 79 V 0.244770 0.573613 80 V 0.244962 0.598557 81 V 0.252577 0.744765 82 V 0.261315 0.850113 83 V 0.262271 1.049369 84 V 0.267901 0.964457 85 V 0.271900 1.599053 86 V 0.281513 1.220758 87 V 0.292874 1.785627 88 V 0.298241 0.643398 89 V 0.304198 1.464497 90 V 0.332887 0.852523 91 V 0.346590 1.455046 92 V 0.372628 1.909959 93 V 0.385604 0.917624 94 V 0.395302 1.435308 95 V 0.407519 1.340316 96 V 0.411947 1.306309 97 V 0.424146 1.283083 98 V 0.426974 1.466157 99 V 0.432920 1.531167 100 V 0.438061 1.558337 101 V 0.439949 1.459319 102 V 0.463989 1.931082 103 V 0.479849 1.773089 104 V 0.490366 1.263312 105 V 0.499445 1.768408 106 V 0.499832 1.814456 107 V 0.500281 1.444729 108 V 0.514713 1.278417 109 V 0.528527 1.425372 110 V 0.554446 1.839356 111 V 0.554908 1.524536 112 V 0.564698 2.027181 113 V 0.585745 1.511166 114 V 0.593504 1.768066 115 V 0.611182 1.809192 116 V 0.611364 1.334844 117 V 0.615608 1.666378 118 V 0.627280 1.584983 119 V 0.635570 1.788139 120 V 0.656502 2.177083 121 V 0.674042 1.834564 122 V 0.679152 1.495885 123 V 0.699831 1.719704 124 V 0.723261 1.506241 125 V 0.737495 1.872957 126 V 0.749073 2.289134 127 V 0.760585 1.542305 128 V 0.766125 2.250100 129 V 0.771090 1.860163 130 V 0.785153 2.238772 131 V 0.797786 1.982291 132 V 0.804404 1.787449 133 V 0.807591 1.646323 134 V 0.820484 2.180571 135 V 0.834354 1.858413 136 V 0.848586 1.594226 137 V 0.866661 2.150143 138 V 0.893588 1.718861 139 V 0.895980 2.064592 140 V 0.927321 1.650010 141 V 0.963861 2.029726 142 V 0.991998 2.099761 143 V 1.023121 2.146352 144 V 1.032248 2.308262 145 V 1.055088 1.895691 146 V 1.062169 2.099255 147 V 1.068503 1.856866 148 V 1.109696 1.975243 149 V 1.115776 2.313350 150 V 1.123817 2.263793 151 V 1.138120 2.344102 152 V 1.144471 2.145279 153 V 1.164417 2.166590 154 V 1.191205 3.280132 155 V 1.195547 1.894728 156 V 1.209640 2.345031 157 V 1.216043 2.427464 158 V 1.228909 2.438298 159 V 1.251352 2.089941 160 V 1.266656 2.518147 161 V 1.289600 2.584321 162 V 1.291993 2.236959 163 V 1.295084 2.554601 164 V 1.312694 2.085673 165 V 1.324180 2.790833 166 V 1.332055 2.386933 167 V 1.348973 2.592674 168 V 1.470199 2.680155 169 V 1.479757 2.762209 170 V 1.502181 3.008506 171 V 1.503962 2.395562 172 V 1.545478 2.897590 173 V 1.574644 2.693999 174 V 1.587819 2.201888 175 V 1.618542 2.591851 176 V 1.628142 3.332073 177 V 1.634827 3.325793 178 V 1.680949 3.228630 179 V 1.707415 2.980569 180 V 1.711606 2.617002 181 V 1.742006 3.748119 182 V 1.759183 3.969743 183 V 1.828784 3.839973 184 V 1.846355 3.441301 185 V 1.858149 2.734157 186 V 1.862497 3.038725 187 V 1.882506 3.221416 188 V 1.898353 2.767541 189 V 2.022028 3.700175 190 V 2.040376 3.069186 191 V 2.142067 3.393726 192 V 2.160329 3.508443 193 V 2.254962 3.537605 194 V 2.260804 4.503138 195 V 2.270828 7.626797 196 V 2.341920 5.526959 197 V 2.344818 5.331639 198 V 2.369134 5.409271 199 V 2.391414 5.484233 200 V 2.465391 5.393490 201 V 2.470407 5.586541 202 V 2.478218 5.284659 203 V 2.523877 4.365299 204 V 2.559585 4.764029 205 V 2.586600 6.261899 206 V 2.586750 4.737455 207 V 2.594959 3.913446 208 V 2.628650 5.084187 209 V 2.662781 4.371492 210 V 2.679393 4.466331 211 V 2.741322 4.486499 212 V 2.743603 4.209886 213 V 2.774221 6.321854 214 V 2.785244 5.102089 215 V 2.796262 6.273008 216 V 2.811152 6.275690 217 V 2.815723 4.688695 218 V 2.828105 6.024558 219 V 2.851005 6.257192 220 V 2.860268 5.025884 221 V 2.995515 5.629070 222 V 3.025032 4.678646 223 V 3.059428 5.907268 224 V 3.069935 5.423042 225 V 3.113244 5.387433 226 V 3.147016 5.166146 227 V 3.187203 5.514368 228 V 3.223184 5.265012 229 V 3.242233 4.928845 230 V 3.246918 4.922457 231 V 3.272393 6.021236 232 V 3.310780 5.053320 233 V 3.335949 6.000556 234 V 3.361993 6.661709 235 V 3.378767 5.108012 236 V 3.419174 6.005034 237 V 3.427511 6.239730 238 V 3.452775 6.840224 239 V 3.501088 5.668089 240 V 3.533372 6.190417 241 V 3.535756 5.315265 242 V 3.552646 5.429594 243 V 3.557123 5.352880 244 V 3.564349 5.368568 245 V 3.569370 6.518685 246 V 3.613114 6.699395 247 V 3.614633 5.637653 248 V 3.720665 5.554401 249 V 3.747524 6.318095 250 V 3.758045 6.204890 251 V 3.778101 8.526397 252 V 3.803784 6.139552 253 V 3.868728 6.180120 254 V 3.880008 6.265854 255 V 3.890524 6.502023 256 V 3.899353 6.016110 257 V 3.926237 6.305843 258 V 4.028660 6.026215 259 V 4.109222 6.245182 260 V 4.266099 7.136114 261 V 4.382779 8.572995 262 V 4.464347 8.400504 263 V 4.551663 7.284427 264 V 4.621948 8.243130 265 V 4.736777 7.730977 266 V 4.772074 7.725501 267 V 4.800134 7.637209 268 V 4.815160 7.526872 269 V 4.997751 11.534906 270 V 5.011279 11.675119 271 V 5.027781 10.433956 272 V 5.035888 8.979784 273 V 5.093160 9.645263 274 V 5.257377 8.380283 275 V 5.469895 9.937322 276 V 5.500474 9.604994 277 V 5.980483 12.162746 278 V 6.326792 12.152266 279 V 6.709394 10.160673 280 V 6.728934 10.173223 281 V 6.801670 10.241141 282 V 6.830926 10.341197 283 V 6.910116 10.368993 284 V 6.946731 10.406725 285 V 7.032509 10.504557 286 V 7.160554 10.587147 287 V 7.249598 10.763071 288 V 7.281507 10.892721 289 V 9.876046 37.265764 290 V 23.564355 60.245109 291 V 23.965826 60.356835 292 V 23.970818 60.357496 293 V 24.039591 60.385464 294 V 24.095933 60.413766 295 V 24.106524 60.407730 296 V 25.855121 44.124148 297 V 26.248931 45.053914 298 V 27.338632 47.566991 299 V 35.546203 89.029861 300 V 49.934614 123.696473 301 V 50.045237 123.664225 302 V 215.876404 553.273637 Total kinetic energy from orbitals= 8.938097194632D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: C6H4O2NCl meta-chloronitrobenzene Storage needed: 275030 in NPA, 365953 in NBO ( 104856508 available) GSVD: LWork= 41914 too small for GESVD, short by 55271 words or 55271 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99903 -10.07008 2 C 1 S Val( 2S) 0.95079 -0.20548 3 C 1 S Ryd( 3S) 0.00150 0.96465 4 C 1 S Ryd( 4S) 0.00013 1.62709 5 C 1 S Ryd( 5S) 0.00001 21.08272 6 C 1 px Val( 2p) 1.12713 -0.09802 7 C 1 px Ryd( 4p) 0.00585 1.08451 8 C 1 px Ryd( 3p) 0.00045 0.51057 9 C 1 px Ryd( 5p) 0.00015 3.37885 10 C 1 py Val( 2p) 1.13186 -0.10048 11 C 1 py Ryd( 4p) 0.00546 0.94406 12 C 1 py Ryd( 3p) 0.00038 0.53097 13 C 1 py Ryd( 5p) 0.00015 3.35388 14 C 1 pz Val( 2p) 0.95760 -0.14779 15 C 1 pz Ryd( 4p) 0.00137 0.49400 16 C 1 pz Ryd( 3p) 0.00036 0.30848 17 C 1 pz Ryd( 5p) 0.00003 2.74416 18 C 1 dxy Ryd( 3d) 0.00074 2.01704 19 C 1 dxy Ryd( 4d) 0.00077 3.64984 20 C 1 dxz Ryd( 3d) 0.00034 1.24468 21 C 1 dxz Ryd( 4d) 0.00013 3.08257 22 C 1 dyz Ryd( 3d) 0.00043 1.25133 23 C 1 dyz Ryd( 4d) 0.00007 3.09288 24 C 1 dx2y2 Ryd( 3d) 0.00088 2.09912 25 C 1 dx2y2 Ryd( 4d) 0.00035 3.60524 26 C 1 dz2 Ryd( 3d) 0.00173 1.70234 27 C 1 dz2 Ryd( 4d) 0.00007 3.36931 28 C 2 S Cor( 1S) 1.99875 -10.12425 29 C 2 S Val( 2S) 0.87619 -0.19946 30 C 2 S Ryd( 3S) 0.00070 0.92231 31 C 2 S Ryd( 4S) 0.00021 2.03514 32 C 2 S Ryd( 5S) 0.00001 20.08803 33 C 2 px Val( 2p) 0.85245 -0.09921 34 C 2 px Ryd( 4p) 0.00675 0.89435 35 C 2 px Ryd( 3p) 0.00017 0.60803 36 C 2 px Ryd( 5p) 0.00012 3.31156 37 C 2 py Val( 2p) 1.09864 -0.11485 38 C 2 py Ryd( 4p) 0.00736 1.35389 39 C 2 py Ryd( 3p) 0.00051 0.47792 40 C 2 py Ryd( 5p) 0.00015 3.24088 41 C 2 pz Val( 2p) 1.06516 -0.16894 42 C 2 pz Ryd( 4p) 0.00046 0.56378 43 C 2 pz Ryd( 3p) 0.00040 0.42545 44 C 2 pz Ryd( 5p) 0.00005 2.59769 45 C 2 dxy Ryd( 3d) 0.00068 2.22125 46 C 2 dxy Ryd( 4d) 0.00057 3.80439 47 C 2 dxz Ryd( 3d) 0.00042 1.27498 48 C 2 dxz Ryd( 4d) 0.00010 3.15500 49 C 2 dyz Ryd( 3d) 0.00040 1.28298 50 C 2 dyz Ryd( 4d) 0.00022 3.17619 51 C 2 dx2y2 Ryd( 3d) 0.00104 2.05934 52 C 2 dx2y2 Ryd( 4d) 0.00078 3.66187 53 C 2 dz2 Ryd( 3d) 0.00122 1.71019 54 C 2 dz2 Ryd( 4d) 0.00018 3.38591 55 C 3 S Cor( 1S) 1.99884 -10.06975 56 C 3 S Val( 2S) 0.94682 -0.20194 57 C 3 S Ryd( 3S) 0.00207 1.04966 58 C 3 S Ryd( 4S) 0.00023 1.08465 59 C 3 S Ryd( 5S) 0.00002 21.74948 60 C 3 px Val( 2p) 1.08928 -0.11260 61 C 3 px Ryd( 4p) 0.00559 0.93872 62 C 3 px Ryd( 3p) 0.00033 0.56231 63 C 3 px Ryd( 5p) 0.00019 3.42883 64 C 3 py Val( 2p) 1.19163 -0.11687 65 C 3 py Ryd( 4p) 0.00638 0.97551 66 C 3 py Ryd( 3p) 0.00038 0.43349 67 C 3 py Ryd( 5p) 0.00011 3.48413 68 C 3 pz Val( 2p) 0.95891 -0.15094 69 C 3 pz Ryd( 4p) 0.00138 0.47734 70 C 3 pz Ryd( 3p) 0.00053 0.30265 71 C 3 pz Ryd( 5p) 0.00003 2.77848 72 C 3 dxy Ryd( 3d) 0.00141 2.06031 73 C 3 dxy Ryd( 4d) 0.00032 3.67638 74 C 3 dxz Ryd( 3d) 0.00032 1.28540 75 C 3 dxz Ryd( 4d) 0.00016 3.09800 76 C 3 dyz Ryd( 3d) 0.00065 1.21151 77 C 3 dyz Ryd( 4d) 0.00006 3.04727 78 C 3 dx2y2 Ryd( 3d) 0.00094 1.98228 79 C 3 dx2y2 Ryd( 4d) 0.00061 3.60074 80 C 3 dz2 Ryd( 3d) 0.00182 1.68605 81 C 3 dz2 Ryd( 4d) 0.00007 3.37260 82 C 4 S Cor( 1S) 1.99857 -10.14133 83 C 4 S Val( 2S) 0.92944 -0.24996 84 C 4 S Ryd( 3S) 0.00079 1.03216 85 C 4 S Ryd( 4S) 0.00019 1.13212 86 C 4 S Ryd( 5S) 0.00001 21.96114 87 C 4 px Val( 2p) 1.02135 -0.14478 88 C 4 px Ryd( 4p) 0.00642 0.83878 89 C 4 px Ryd( 3p) 0.00024 0.48002 90 C 4 px Ryd( 5p) 0.00020 3.54088 91 C 4 py Val( 2p) 1.00109 -0.16106 92 C 4 py Ryd( 4p) 0.00654 0.83580 93 C 4 py Ryd( 3p) 0.00025 0.42999 94 C 4 py Ryd( 5p) 0.00020 3.49630 95 C 4 pz Val( 2p) 1.06150 -0.17772 96 C 4 pz Ryd( 4p) 0.00108 0.52520 97 C 4 pz Ryd( 3p) 0.00039 0.29996 98 C 4 pz Ryd( 5p) 0.00003 2.73763 99 C 4 dxy Ryd( 3d) 0.00265 1.72176 100 C 4 dxy Ryd( 4d) 0.00059 3.70293 101 C 4 dxz Ryd( 3d) 0.00115 1.02917 102 C 4 dxz Ryd( 4d) 0.00019 3.30067 103 C 4 dyz Ryd( 3d) 0.00149 0.99861 104 C 4 dyz Ryd( 4d) 0.00019 3.29645 105 C 4 dx2y2 Ryd( 3d) 0.00168 1.75403 106 C 4 dx2y2 Ryd( 4d) 0.00051 3.70671 107 C 4 dz2 Ryd( 3d) 0.00308 1.38208 108 C 4 dz2 Ryd( 4d) 0.00012 3.49055 109 C 5 S Cor( 1S) 1.99896 -10.07125 110 C 5 S Val( 2S) 0.95077 -0.20588 111 C 5 S Ryd( 4S) 0.00179 0.94247 112 C 5 S Ryd( 3S) 0.00024 0.86639 113 C 5 S Ryd( 5S) 0.00001 21.92337 114 C 5 px Val( 2p) 1.18800 -0.10784 115 C 5 px Ryd( 4p) 0.00674 1.01782 116 C 5 px Ryd( 3p) 0.00032 0.38859 117 C 5 px Ryd( 5p) 0.00005 3.45334 118 C 5 py Val( 2p) 1.06861 -0.10442 119 C 5 py Ryd( 4p) 0.00496 0.75098 120 C 5 py Ryd( 3p) 0.00035 0.48075 121 C 5 py Ryd( 5p) 0.00021 3.43738 122 C 5 pz Val( 2p) 0.96516 -0.15027 123 C 5 pz Ryd( 4p) 0.00085 0.47157 124 C 5 pz Ryd( 3p) 0.00037 0.27948 125 C 5 pz Ryd( 5p) 0.00002 2.74435 126 C 5 dxy Ryd( 3d) 0.00132 2.06704 127 C 5 dxy Ryd( 4d) 0.00011 3.46548 128 C 5 dxz Ryd( 3d) 0.00054 1.33709 129 C 5 dxz Ryd( 4d) 0.00005 2.86008 130 C 5 dyz Ryd( 3d) 0.00021 1.44301 131 C 5 dyz Ryd( 4d) 0.00013 2.95276 132 C 5 dx2y2 Ryd( 3d) 0.00101 2.02157 133 C 5 dx2y2 Ryd( 4d) 0.00082 3.46943 134 C 5 dz2 Ryd( 3d) 0.00144 1.75882 135 C 5 dz2 Ryd( 4d) 0.00007 3.19108 136 C 6 S Cor( 1S) 1.99916 -10.07359 137 C 6 S Val( 2S) 0.95036 -0.20796 138 C 6 S Ryd( 4S) 0.00115 1.39008 139 C 6 S Ryd( 3S) 0.00011 1.19201 140 C 6 S Ryd( 5S) 0.00001 20.80570 141 C 6 px Val( 2p) 1.06657 -0.08834 142 C 6 px Ryd( 4p) 0.00459 0.85145 143 C 6 px Ryd( 3p) 0.00042 0.44816 144 C 6 px Ryd( 5p) 0.00019 3.37828 145 C 6 py Val( 2p) 1.15994 -0.09632 146 C 6 py Ryd( 4p) 0.00628 1.08249 147 C 6 py Ryd( 3p) 0.00029 0.31340 148 C 6 py Ryd( 5p) 0.00008 3.41217 149 C 6 pz Val( 2p) 0.98483 -0.14938 150 C 6 pz Ryd( 4p) 0.00070 0.50188 151 C 6 pz Ryd( 3p) 0.00029 0.29915 152 C 6 pz Ryd( 5p) 0.00002 2.69944 153 C 6 dxy Ryd( 3d) 0.00075 2.04531 154 C 6 dxy Ryd( 4d) 0.00058 3.59602 155 C 6 dxz Ryd( 3d) 0.00025 1.30350 156 C 6 dxz Ryd( 4d) 0.00013 3.10725 157 C 6 dyz Ryd( 3d) 0.00041 1.20696 158 C 6 dyz Ryd( 4d) 0.00006 3.03002 159 C 6 dx2y2 Ryd( 3d) 0.00081 2.05018 160 C 6 dx2y2 Ryd( 4d) 0.00069 3.59612 161 C 6 dz2 Ryd( 3d) 0.00140 1.70854 162 C 6 dz2 Ryd( 4d) 0.00006 3.33354 163 H 7 S Val( 1S) 0.77920 0.01761 164 H 7 S Ryd( 2S) 0.00046 0.98503 165 H 7 S Ryd( 3S) 0.00017 2.00778 166 H 7 px Ryd( 2p) 0.00009 2.57878 167 H 7 py Ryd( 2p) 0.00036 2.81736 168 H 7 pz Ryd( 2p) 0.00020 1.88205 169 H 8 S Val( 1S) 0.77017 0.01713 170 H 8 S Ryd( 2S) 0.00079 1.06818 171 H 8 S Ryd( 3S) 0.00019 1.88082 172 H 8 px Ryd( 2p) 0.00038 2.87931 173 H 8 py Ryd( 2p) 0.00007 2.52837 174 H 8 pz Ryd( 2p) 0.00022 1.88619 175 Cl 9 S Cor( 1S) 2.00000 -100.27595 176 Cl 9 S Cor( 2S) 1.99969 -10.46975 177 Cl 9 S Val( 3S) 1.83475 -1.02143 178 Cl 9 S Ryd( 5S) 0.00184 1.05401 179 Cl 9 S Ryd( 4S) 0.00008 0.85277 180 Cl 9 S Ryd( 6S) 0.00000 17.60421 181 Cl 9 S Ryd( 7S) 0.00000 207.70496 182 Cl 9 px Cor( 2p) 1.99996 -7.24435 183 Cl 9 px Val( 3p) 1.66134 -0.32107 184 Cl 9 px Ryd( 4p) 0.00261 0.45915 185 Cl 9 px Ryd( 5p) 0.00012 0.98165 186 Cl 9 px Ryd( 6p) 0.00001 4.73172 187 Cl 9 px Ryd( 7p) 0.00000 23.28812 188 Cl 9 py Cor( 2p) 1.99995 -7.24573 189 Cl 9 py Val( 3p) 1.53535 -0.31232 190 Cl 9 py Ryd( 4p) 0.00293 0.45135 191 Cl 9 py Ryd( 5p) 0.00013 0.97573 192 Cl 9 py Ryd( 6p) 0.00001 4.93437 193 Cl 9 py Ryd( 7p) 0.00000 23.21596 194 Cl 9 pz Cor( 2p) 1.99999 -7.24139 195 Cl 9 pz Val( 3p) 1.92182 -0.34090 196 Cl 9 pz Ryd( 4p) 0.00177 0.44829 197 Cl 9 pz Ryd( 5p) 0.00012 0.86052 198 Cl 9 pz Ryd( 6p) 0.00000 3.82566 199 Cl 9 pz Ryd( 7p) 0.00000 23.53120 200 Cl 9 dxy Ryd( 3d) 0.00305 1.48467 201 Cl 9 dxy Ryd( 4d) 0.00005 2.63919 202 Cl 9 dxz Ryd( 3d) 0.00137 0.78622 203 Cl 9 dxz Ryd( 4d) 0.00003 2.24673 204 Cl 9 dyz Ryd( 3d) 0.00192 0.81371 205 Cl 9 dyz Ryd( 4d) 0.00004 2.28784 206 Cl 9 dx2y2 Ryd( 3d) 0.00105 1.20124 207 Cl 9 dx2y2 Ryd( 4d) 0.00002 2.60742 208 Cl 9 dz2 Ryd( 3d) 0.00100 0.98046 209 Cl 9 dz2 Ryd( 4d) 0.00004 2.37167 210 H 10 S Val( 1S) 0.73813 0.03033 211 H 10 S Ryd( 2S) 0.00143 1.19204 212 H 10 S Ryd( 3S) 0.00019 1.71961 213 H 10 px Ryd( 2p) 0.00013 2.65358 214 H 10 py Ryd( 2p) 0.00031 2.85926 215 H 10 pz Ryd( 2p) 0.00019 1.93002 216 N 11 S Cor( 1S) 1.99945 -14.42332 217 N 11 S Val( 2S) 1.09058 -0.54499 218 N 11 S Ryd( 4S) 0.00442 1.24485 219 N 11 S Ryd( 3S) 0.00045 0.91357 220 N 11 S Ryd( 5S) 0.00001 35.26774 221 N 11 px Val( 2p) 1.19430 -0.31886 222 N 11 px Ryd( 4p) 0.01090 0.94624 223 N 11 px Ryd( 3p) 0.00118 0.64175 224 N 11 px Ryd( 5p) 0.00005 4.30593 225 N 11 py Val( 2p) 1.00758 -0.28647 226 N 11 py Ryd( 4p) 0.01800 1.12168 227 N 11 py Ryd( 3p) 0.00025 0.59308 228 N 11 py Ryd( 5p) 0.00005 4.49256 229 N 11 pz Val( 2p) 1.15848 -0.33709 230 N 11 pz Ryd( 4p) 0.00153 0.65999 231 N 11 pz Ryd( 3p) 0.00033 0.55157 232 N 11 pz Ryd( 5p) 0.00004 3.63633 233 N 11 dxy Ryd( 3d) 0.00396 2.48034 234 N 11 dxy Ryd( 4d) 0.00020 5.04458 235 N 11 dxz Ryd( 3d) 0.00112 1.74161 236 N 11 dxz Ryd( 4d) 0.00001 4.43682 237 N 11 dyz Ryd( 3d) 0.00457 1.86212 238 N 11 dyz Ryd( 4d) 0.00001 4.42633 239 N 11 dx2y2 Ryd( 3d) 0.00454 2.41649 240 N 11 dx2y2 Ryd( 4d) 0.00009 4.95580 241 N 11 dz2 Ryd( 3d) 0.00088 1.97439 242 N 11 dz2 Ryd( 4d) 0.00013 4.61032 243 O 12 S Cor( 1S) 1.99979 -18.96096 244 O 12 S Val( 2S) 1.74803 -0.92045 245 O 12 S Ryd( 3S) 0.00143 1.42170 246 O 12 S Ryd( 4S) 0.00016 1.96268 247 O 12 S Ryd( 5S) 0.00000 49.36597 248 O 12 px Val( 2p) 1.66561 -0.30042 249 O 12 px Ryd( 3p) 0.00202 0.72576 250 O 12 px Ryd( 4p) 0.00016 0.86370 251 O 12 px Ryd( 5p) 0.00003 5.22368 252 O 12 py Val( 2p) 1.50055 -0.29216 253 O 12 py Ryd( 3p) 0.00259 0.69332 254 O 12 py Ryd( 4p) 0.00016 1.00542 255 O 12 py Ryd( 5p) 0.00006 5.29592 256 O 12 pz Val( 2p) 1.44257 -0.29918 257 O 12 pz Ryd( 3p) 0.00154 0.56493 258 O 12 pz Ryd( 4p) 0.00020 0.83000 259 O 12 pz Ryd( 5p) 0.00000 4.93089 260 O 12 dxy Ryd( 3d) 0.00383 2.09897 261 O 12 dxy Ryd( 4d) 0.00002 6.98593 262 O 12 dxz Ryd( 3d) 0.00198 1.68374 263 O 12 dxz Ryd( 4d) 0.00002 6.71962 264 O 12 dyz Ryd( 3d) 0.00210 1.76290 265 O 12 dyz Ryd( 4d) 0.00002 6.78071 266 O 12 dx2y2 Ryd( 3d) 0.00396 2.01815 267 O 12 dx2y2 Ryd( 4d) 0.00005 6.99904 268 O 12 dz2 Ryd( 3d) 0.00125 1.79232 269 O 12 dz2 Ryd( 4d) 0.00001 6.78558 270 O 13 S Cor( 1S) 1.99979 -18.96089 271 O 13 S Val( 2S) 1.74802 -0.92047 272 O 13 S Ryd( 3S) 0.00151 1.41368 273 O 13 S Ryd( 4S) 0.00016 1.96120 274 O 13 S Ryd( 5S) 0.00000 49.36450 275 O 13 px Val( 2p) 1.84127 -0.30995 276 O 13 px Ryd( 3p) 0.00267 0.74546 277 O 13 px Ryd( 4p) 0.00016 0.93921 278 O 13 px Ryd( 5p) 0.00001 5.15532 279 O 13 py Val( 2p) 1.32510 -0.28260 280 O 13 py Ryd( 3p) 0.00190 0.66297 281 O 13 py Ryd( 4p) 0.00015 0.94470 282 O 13 py Ryd( 5p) 0.00009 5.37470 283 O 13 pz Val( 2p) 1.44208 -0.29912 284 O 13 pz Ryd( 3p) 0.00157 0.55999 285 O 13 pz Ryd( 4p) 0.00020 0.83333 286 O 13 pz Ryd( 5p) 0.00000 4.93333 287 O 13 dxy Ryd( 3d) 0.00356 2.04770 288 O 13 dxy Ryd( 4d) 0.00003 7.00554 289 O 13 dxz Ryd( 3d) 0.00074 1.60174 290 O 13 dxz Ryd( 4d) 0.00001 6.65402 291 O 13 dyz Ryd( 3d) 0.00337 1.84349 292 O 13 dyz Ryd( 4d) 0.00003 6.84796 293 O 13 dx2y2 Ryd( 3d) 0.00425 2.07028 294 O 13 dx2y2 Ryd( 4d) 0.00004 6.98255 295 O 13 dz2 Ryd( 3d) 0.00126 1.79230 296 O 13 dz2 Ryd( 4d) 0.00001 6.78747 297 H 14 S Val( 1S) 0.75153 0.03180 298 H 14 S Ryd( 2S) 0.00096 1.23719 299 H 14 S Ryd( 3S) 0.00016 1.69774 300 H 14 px Ryd( 2p) 0.00024 2.74949 301 H 14 py Ryd( 2p) 0.00022 2.74544 302 H 14 pz Ryd( 2p) 0.00017 1.93199 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 2 1 low occupancy (<1.9990e) core orbital found on C 3 1 low occupancy (<1.9990e) core orbital found on C 4 1 low occupancy (<1.9990e) core orbital found on C 5 WARNING: Population inversion found on atom C 1 Population inversion found on atom C 2 Population inversion found on atom C 3 Population inversion found on atom C 4 Population inversion found on atom C 5 Population inversion found on atom C 6 Population inversion found on atom Cl 9 Population inversion found on atom N 11 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.18780 1.99903 4.16738 0.02139 6.18780 C 2 0.08633 1.99875 3.89243 0.02249 5.91367 C 3 -0.20908 1.99884 4.18663 0.02362 6.20908 C 4 -0.03995 1.99857 4.01337 0.02802 6.03995 C 5 -0.19312 1.99896 4.17255 0.02161 6.19312 C 6 -0.18011 1.99916 4.16169 0.01926 6.18011 H 7 0.21952 0.00000 0.77920 0.00127 0.78048 H 8 0.22817 0.00000 0.77017 0.00166 0.77183 Cl 9 0.02896 9.99959 6.95326 0.01819 16.97104 H 10 0.25962 0.00000 0.73813 0.00225 0.74038 N 11 0.49690 1.99945 4.45094 0.05271 6.50310 O 12 -0.37815 1.99979 6.35677 0.02160 8.37815 O 13 -0.37800 1.99979 6.35647 0.02173 8.37800 H 14 0.24671 0.00000 0.75153 0.00176 0.75329 ======================================================================= * Total * -0.00000 27.99192 51.75053 0.25754 80.00000 Natural Population -------------------------------------------------------- Core 27.99192 ( 99.9712% of 28) Valence 51.75053 ( 99.5203% of 52) Natural Minimal Basis 79.74246 ( 99.6781% of 80) Natural Rydberg Basis 0.25754 ( 0.3219% of 80) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.95)2p( 3.22)4p( 0.01) C 2 [core]2S( 0.88)2p( 3.02)4p( 0.01) C 3 [core]2S( 0.95)2p( 3.24)3d( 0.01)4p( 0.01) C 4 [core]2S( 0.93)2p( 3.08)3d( 0.01)4p( 0.01) C 5 [core]2S( 0.95)2p( 3.22)4p( 0.01) C 6 [core]2S( 0.95)2p( 3.21)4p( 0.01) H 7 1S( 0.78) H 8 1S( 0.77) Cl 9 [core]3S( 1.83)3p( 5.12)3d( 0.01)4p( 0.01) H 10 1S( 0.74) N 11 [core]2S( 1.09)2p( 3.36)3d( 0.02)4p( 0.03) O 12 [core]2S( 1.75)2p( 4.61)3p( 0.01)3d( 0.01) O 13 [core]2S( 1.75)2p( 4.61)3p( 0.01)3d( 0.01) H 14 1S( 0.75) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 75.17581 4.82419 14 17 0 9 7 6 0.43 2(2) 1.90 75.17581 4.82419 14 17 0 9 7 6 0.43 3(1) 1.80 75.89965 4.10035 14 15 0 11 4 5 0.50 4(2) 1.80 75.89908 4.10092 14 15 0 11 4 5 0.50 5(3) 1.80 75.89965 4.10035 14 15 0 11 4 5 0.50 6(1) 1.70 75.89965 4.10035 14 15 0 11 4 5 0.50 7(2) 1.70 75.89908 4.10092 14 15 0 11 4 5 0.50 8(3) 1.70 75.89965 4.10035 14 15 0 11 4 5 0.50 9(1) 1.60 77.72595 2.27405 14 18 0 8 1 5 0.50 10(2) 1.60 77.72538 2.27462 14 18 0 8 1 5 0.50 11(3) 1.60 77.72595 2.27405 14 18 0 8 1 5 0.50 12(1) 1.50 77.72595 2.27405 14 18 0 8 1 5 0.50 13(2) 1.50 77.72538 2.27462 14 18 0 8 1 5 0.50 14(3) 1.50 77.72595 2.27405 14 18 0 8 1 5 0.50 15(1) 1.60 77.72595 2.27405 14 18 0 8 1 5 0.50 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 2 1 low occupancy (<1.9990e) core orbital found on C 3 1 low occupancy (<1.9990e) core orbital found on C 4 1 low occupancy (<1.9990e) core orbital found on C 5 -------------------------------------------------------- Core 27.99194 ( 99.971% of 28) Valence Lewis 49.73401 ( 95.642% of 52) ================== ============================ Total Lewis 77.72595 ( 97.157% of 80) ----------------------------------------------------- Valence non-Lewis 2.11166 ( 2.640% of 80) Rydberg non-Lewis 0.16239 ( 0.203% of 80) ================== ============================ Total non-Lewis 2.27405 ( 2.843% of 80) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97499) BD ( 1) C 1 - C 2 ( 48.87%) 0.6990* C 1 s( 34.24%)p 1.92( 65.61%)d 0.00( 0.15%) 0.0001 0.5851 -0.0112 -0.0027 0.0003 0.2955 -0.0308 -0.0016 -0.0009 0.7534 -0.0002 -0.0111 0.0028 0.0000 0.0000 0.0000 0.0000 0.0086 0.0077 0.0000 0.0000 0.0000 0.0000 -0.0174 -0.0088 -0.0305 0.0040 ( 51.13%) 0.7151* C 2 s( 38.41%)p 1.60( 61.51%)d 0.00( 0.08%) -0.0000 0.6197 -0.0015 -0.0034 -0.0002 -0.2143 -0.0229 0.0031 -0.0003 -0.7540 0.0105 0.0080 0.0013 0.0000 0.0000 0.0000 0.0000 0.0049 0.0068 0.0000 0.0000 0.0000 0.0000 -0.0124 -0.0102 -0.0206 0.0038 2. (1.97486) BD ( 1) C 1 - C 6 ( 50.43%) 0.7102* C 1 s( 35.93%)p 1.78( 63.96%)d 0.00( 0.11%) -0.0001 0.5992 -0.0170 0.0017 0.0003 -0.7824 0.0069 0.0116 -0.0012 -0.1589 0.0436 -0.0040 0.0008 0.0000 0.0000 0.0000 0.0000 -0.0024 0.0051 0.0000 0.0000 0.0000 0.0000 0.0173 0.0105 -0.0257 0.0022 ( 49.57%) 0.7040* C 6 s( 35.62%)p 1.80( 64.27%)d 0.00( 0.12%) 0.0001 0.5967 -0.0112 0.0001 0.0005 0.7928 -0.0229 -0.0114 0.0000 0.1095 0.0377 -0.0067 0.0024 0.0000 0.0000 0.0000 0.0000 0.0121 0.0020 0.0000 0.0000 0.0000 0.0000 0.0136 0.0118 -0.0259 0.0025 3. (1.63899) BD ( 2) C 1 - C 6 ( 48.98%) 0.6998* C 1 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0131 0.0161 0.0025 0.0000 0.0000 -0.0148 -0.0074 0.0142 -0.0022 0.0000 0.0000 0.0000 0.0000 ( 51.02%) 0.7143* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0142 0.0160 0.0026 0.0000 0.0000 0.0118 0.0054 0.0139 0.0024 0.0000 0.0000 0.0000 0.0000 4. (1.97503) BD ( 1) C 1 - H 14 ( 62.36%) 0.7897* C 1 s( 29.68%)p 2.37( 70.28%)d 0.00( 0.04%) 0.0003 -0.5444 -0.0223 -0.0012 0.0005 -0.5456 -0.0089 0.0009 0.0043 0.6363 0.0072 0.0043 -0.0018 0.0000 0.0000 0.0000 0.0000 0.0116 0.0115 0.0000 0.0000 0.0000 0.0000 0.0003 0.0007 0.0112 0.0026 ( 37.64%) 0.6135* H 14 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0013 -0.0009 0.0161 -0.0142 0.0000 5. (1.96799) BD ( 1) C 2 - C 3 ( 50.55%) 0.7110* C 2 s( 37.85%)p 1.64( 62.08%)d 0.00( 0.07%) 0.0000 0.6152 0.0018 -0.0035 -0.0003 -0.4618 -0.0188 0.0068 0.0001 0.6377 -0.0169 -0.0080 -0.0009 0.0000 0.0000 0.0000 0.0000 -0.0104 -0.0119 0.0000 0.0000 0.0000 0.0000 -0.0058 -0.0035 -0.0206 0.0038 ( 49.45%) 0.7032* C 3 s( 34.45%)p 1.90( 65.38%)d 0.00( 0.17%) -0.0002 0.5868 -0.0129 -0.0062 0.0009 0.5307 -0.0258 -0.0045 0.0003 -0.6092 -0.0136 0.0099 -0.0029 0.0000 0.0000 0.0000 0.0000 -0.0216 -0.0090 0.0000 0.0000 0.0000 0.0000 -0.0108 -0.0011 -0.0313 0.0047 6. (1.65041) BD ( 2) C 2 - C 3 ( 54.14%) 0.7358* C 2 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0067 0.0136 0.0067 0.0000 0.0000 -0.0066 -0.0050 0.0056 0.0051 -0.0000 -0.0000 -0.0000 -0.0000 ( 45.86%) 0.6772* C 3 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0059 0.0156 0.0039 -0.0000 0.0000 0.0001 0.0028 -0.0241 -0.0039 0.0000 -0.0000 0.0000 -0.0000 7. (1.98746) BD ( 1) C 2 - N 11 ( 37.06%) 0.6088* C 2 s( 23.58%)p 3.24( 76.31%)d 0.00( 0.10%) -0.0002 0.4855 -0.0088 0.0085 0.0004 0.8598 0.0005 0.0001 -0.0048 0.1546 0.0027 -0.0002 -0.0009 0.0000 0.0000 0.0000 0.0000 0.0085 0.0047 0.0000 0.0000 0.0000 0.0000 0.0246 0.0126 -0.0124 -0.0057 ( 62.94%) 0.7933* N 11 s( 35.67%)p 1.80( 64.27%)d 0.00( 0.06%) 0.0001 0.5959 0.0397 0.0009 0.0007 -0.7885 -0.0265 -0.0181 -0.0010 -0.1409 -0.0048 -0.0032 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0086 0.0002 0.0000 0.0000 0.0000 0.0000 0.0229 0.0008 -0.0035 -0.0019 8. (1.97547) BD ( 1) C 3 - C 4 ( 49.98%) 0.7069* C 3 s( 35.59%)p 1.81( 64.29%)d 0.00( 0.12%) -0.0001 0.5962 -0.0194 0.0047 0.0000 -0.7923 0.0186 0.0089 -0.0002 -0.1149 -0.0381 0.0077 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0145 0.0011 0.0000 0.0000 0.0000 0.0000 0.0135 0.0121 -0.0253 0.0006 ( 50.02%) 0.7073* C 4 s( 38.32%)p 1.61( 61.60%)d 0.00( 0.08%) 0.0001 0.6190 -0.0055 0.0032 0.0007 0.7594 0.0010 -0.0080 0.0066 0.1968 -0.0231 0.0010 -0.0030 0.0000 0.0000 0.0000 0.0000 -0.0032 0.0083 0.0000 0.0000 0.0000 0.0000 0.0109 0.0146 -0.0202 -0.0032 9. (1.97317) BD ( 1) C 3 - H 10 ( 63.02%) 0.7938* C 3 s( 29.81%)p 2.35( 70.14%)d 0.00( 0.05%) -0.0003 0.5455 0.0232 0.0023 -0.0008 0.2962 -0.0019 -0.0019 -0.0029 0.7832 0.0105 0.0015 -0.0033 0.0000 0.0000 0.0000 0.0000 0.0112 0.0064 0.0000 0.0000 0.0000 0.0000 -0.0060 -0.0092 -0.0140 -0.0007 ( 36.98%) 0.6081* H 10 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0022 0.0009 -0.0098 -0.0180 0.0000 10. (1.97965) BD ( 1) C 4 - C 5 ( 50.66%) 0.7117* C 4 s( 38.62%)p 1.59( 61.30%)d 0.00( 0.08%) 0.0000 0.6214 -0.0087 0.0016 -0.0004 -0.3223 0.0243 -0.0000 0.0023 -0.7131 -0.0023 0.0073 -0.0060 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0120 0.0000 0.0000 0.0000 0.0000 -0.0109 -0.0109 -0.0197 -0.0033 ( 49.34%) 0.7024* C 5 s( 35.04%)p 1.85( 64.84%)d 0.00( 0.12%) 0.0000 0.5918 -0.0142 0.0033 0.0004 0.2509 0.0301 -0.0077 0.0018 0.7639 -0.0278 -0.0092 -0.0013 0.0000 0.0000 0.0000 0.0000 0.0188 0.0030 0.0000 0.0000 0.0000 0.0000 -0.0124 -0.0092 -0.0251 0.0025 11. (1.65035) BD ( 2) C 4 - C 5 ( 53.78%) 0.7334* C 4 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 0.0055 0.0174 0.0031 0.0000 0.0000 -0.0056 0.0044 -0.0009 -0.0132 0.0000 0.0000 0.0000 0.0000 ( 46.22%) 0.6798* C 5 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0074 0.0176 0.0033 0.0000 0.0000 0.0191 0.0005 0.0110 0.0055 0.0000 0.0000 0.0000 0.0000 12. (1.98773) BD ( 1) C 4 -Cl 9 ( 46.45%) 0.6815* C 4 s( 22.74%)p 3.38( 76.81%)d 0.02( 0.45%) -0.0001 0.4765 0.0174 -0.0068 -0.0004 -0.5635 0.0023 0.0072 0.0068 0.6710 -0.0030 -0.0094 -0.0086 0.0000 0.0000 0.0000 0.0000 -0.0487 -0.0032 0.0000 0.0000 0.0000 0.0000 -0.0082 -0.0008 -0.0447 0.0082 ( 53.55%) 0.7318*Cl 9 s( 17.37%)p 4.74( 82.28%)d 0.02( 0.35%) 0.0000 0.0002 0.4151 0.0377 0.0015 -0.0001 -0.0000 0.0001 0.5833 -0.0321 0.0058 0.0005 0.0004 -0.0001 -0.6928 0.0380 -0.0071 -0.0004 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0504 -0.0056 0.0000 0.0000 0.0000 0.0000 -0.0088 -0.0009 -0.0288 -0.0037 13. (1.97224) BD ( 1) C 5 - C 6 ( 50.44%) 0.7102* C 5 s( 35.79%)p 1.79( 64.07%)d 0.00( 0.14%) -0.0002 0.5981 -0.0146 -0.0052 0.0004 0.4962 0.0229 -0.0107 0.0013 -0.6264 0.0372 0.0059 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0232 -0.0068 0.0000 0.0000 0.0000 0.0000 0.0036 -0.0032 -0.0271 0.0055 ( 49.56%) 0.7040* C 6 s( 35.57%)p 1.81( 64.33%)d 0.00( 0.10%) 0.0001 0.5962 -0.0136 -0.0010 -0.0006 -0.5314 0.0429 0.0057 0.0012 0.5989 0.0125 -0.0127 0.0010 0.0000 0.0000 0.0000 0.0000 -0.0133 -0.0118 0.0000 0.0000 0.0000 0.0000 -0.0093 -0.0009 -0.0250 0.0020 14. (1.97790) BD ( 1) C 5 - H 8 ( 61.46%) 0.7840* C 5 s( 29.04%)p 2.44( 70.91%)d 0.00( 0.05%) 0.0003 -0.5384 -0.0212 -0.0026 0.0008 0.8296 0.0156 0.0018 -0.0022 0.1437 -0.0053 0.0013 0.0005 0.0000 0.0000 0.0000 0.0000 -0.0084 -0.0009 0.0000 0.0000 0.0000 0.0000 -0.0141 -0.0102 0.0105 0.0018 ( 38.54%) 0.6208* H 8 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0010 -0.0011 -0.0197 -0.0036 0.0000 15. (1.97819) BD ( 1) C 6 - H 7 ( 61.00%) 0.7810* C 6 s( 28.68%)p 2.48( 71.27%)d 0.00( 0.04%) 0.0004 -0.5352 -0.0202 -0.0007 -0.0001 0.2929 0.0069 0.0016 -0.0004 0.7916 0.0142 0.0029 -0.0013 0.0000 0.0000 0.0000 0.0000 -0.0095 -0.0072 0.0000 0.0000 0.0000 0.0000 0.0127 0.0081 0.0082 0.0037 ( 39.00%) 0.6245* H 7 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0004 -0.0010 -0.0068 -0.0192 0.0000 16. (1.99558) BD ( 1) N 11 - O 12 ( 49.00%) 0.7000* N 11 s( 32.07%)p 2.12( 67.84%)d 0.00( 0.09%) 0.0001 0.5657 -0.0253 -0.0011 -0.0007 0.5383 -0.0488 -0.0013 -0.0021 -0.6208 0.0282 -0.0062 0.0020 0.0000 0.0000 0.0000 0.0000 -0.0258 -0.0074 0.0000 0.0000 0.0000 0.0000 -0.0046 -0.0019 -0.0127 -0.0042 ( 51.00%) 0.7142* O 12 s( 24.91%)p 3.00( 74.66%)d 0.02( 0.42%) 0.0000 0.4987 -0.0215 0.0043 -0.0002 -0.5247 0.0149 0.0073 0.0000 0.6856 -0.0314 -0.0073 0.0009 0.0000 0.0000 0.0000 0.0000 -0.0551 -0.0036 0.0000 0.0000 0.0000 0.0000 -0.0138 -0.0015 -0.0311 -0.0023 17. (1.99569) BD ( 1) N 11 - O 13 ( 49.00%) 0.7000* N 11 s( 32.07%)p 2.11( 67.83%)d 0.00( 0.09%) 0.0001 0.5658 -0.0253 -0.0014 -0.0007 0.2901 -0.0360 -0.0036 -0.0013 0.7687 -0.0435 0.0054 -0.0026 0.0000 0.0000 0.0000 0.0000 0.0167 0.0044 0.0000 0.0000 0.0000 0.0000 -0.0202 -0.0063 -0.0128 -0.0040 ( 51.00%) 0.7141* O 13 s( 24.92%)p 3.00( 74.66%)d 0.02( 0.42%) 0.0000 0.4987 -0.0218 0.0040 -0.0002 -0.2549 0.0031 0.0045 0.0003 -0.8248 0.0347 0.0091 -0.0009 0.0000 0.0000 0.0000 0.0000 0.0330 0.0018 0.0000 0.0000 0.0000 0.0000 -0.0462 -0.0035 -0.0312 -0.0023 18. (1.98633) BD ( 2) N 11 - O 13 ( 39.48%) 0.6283* N 11 s( 0.00%)p 1.00( 99.80%)d 0.00( 0.20%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9982 0.0337 -0.0170 0.0052 0.0000 0.0000 0.0081 0.0021 0.0445 -0.0005 0.0000 0.0000 0.0000 0.0000 ( 60.52%) 0.7779* O 13 s( 0.00%)p 1.00( 99.70%)d 0.00( 0.30%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9984 -0.0082 0.0122 -0.0015 0.0000 0.0000 -0.0209 0.0006 -0.0503 -0.0013 0.0000 0.0000 0.0000 0.0000 19. (1.99903) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0000 0.0001 0.0000 0.0000 -0.0000 -0.0003 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 20. (1.99876) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 -0.0000 0.0000 0.0000 0.0002 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 21. (1.99884) CR ( 1) C 3 s(100.00%) 1.0000 0.0003 0.0000 -0.0000 -0.0000 0.0001 -0.0000 -0.0000 -0.0000 0.0001 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 22. (1.99857) CR ( 1) C 4 s(100.00%) 1.0000 -0.0001 0.0000 -0.0000 -0.0000 -0.0001 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 23. (1.99896) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 -0.0000 -0.0002 -0.0000 -0.0000 0.0000 -0.0002 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 24. (1.99916) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 -0.0001 -0.0000 -0.0000 0.0000 -0.0004 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 25. (2.00000) CR ( 1)Cl 9 s(100.00%) 1.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (1.99969) CR ( 2)Cl 9 s(100.00%)p 0.00( 0.00%) -0.0000 1.0000 0.0002 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0002 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0002 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (1.99996) CR ( 3)Cl 9 s( 0.00%)p 1.00(100.00%) -0.0000 -0.0000 0.0001 -0.0000 -0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0001 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. (1.99995) CR ( 4)Cl 9 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0001 -0.0000 0.0000 -0.0000 0.0000 1.0000 -0.0001 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 29. (1.99999) CR ( 5)Cl 9 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 30. (1.99945) CR ( 1) N 11 s(100.00%) 1.0000 -0.0001 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 31. (1.99979) CR ( 1) O 12 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 32. (1.99979) CR ( 1) O 13 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0002 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 33. (1.99179) LP ( 1)Cl 9 s( 82.74%)p 0.21( 17.25%)d 0.00( 0.01%) -0.0000 -0.0003 0.9096 -0.0094 -0.0002 0.0000 0.0000 -0.0001 -0.2637 0.0096 0.0021 0.0007 -0.0002 0.0001 0.3205 -0.0115 -0.0023 -0.0008 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0097 0.0017 0.0000 0.0000 0.0000 0.0000 0.0018 0.0003 0.0044 0.0019 34. (1.97008) LP ( 2)Cl 9 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 -0.0000 0.0043 -0.0012 0.0000 -0.0000 -0.0000 0.0000 -0.7660 -0.0119 0.0013 0.0003 -0.0001 0.0000 -0.6425 -0.0101 0.0010 0.0005 -0.0001 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0022 -0.0002 -0.0000 -0.0000 -0.0000 -0.0000 -0.0108 0.0005 -0.0001 0.0000 35. (1.92269) LP ( 3)Cl 9 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.9998 0.0150 -0.0017 0.0007 -0.0005 0.0000 0.0000 0.0092 -0.0013 -0.0115 0.0018 0.0000 0.0000 0.0000 0.0000 36. (1.98136) LP ( 1) O 12 s( 74.99%)p 0.33( 24.98%)d 0.00( 0.03%) -0.0003 0.8659 0.0074 -0.0008 0.0001 0.3319 -0.0023 0.0009 0.0008 -0.3736 0.0056 0.0019 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0145 0.0003 0.0000 0.0000 0.0000 0.0000 0.0010 0.0006 0.0103 0.0007 37. (1.89890) LP ( 2) O 12 s( 0.11%)p99.99( 99.70%)d 1.83( 0.19%) -0.0001 0.0316 -0.0078 -0.0001 0.0000 -0.7815 -0.0083 0.0010 -0.0007 -0.6213 -0.0116 0.0021 0.0018 -0.0000 -0.0000 -0.0000 -0.0000 -0.0052 -0.0006 -0.0000 -0.0000 -0.0000 -0.0000 0.0436 -0.0026 0.0005 -0.0008 38. (1.44671) LP ( 3) O 12 s( 0.00%)p 1.00( 99.73%)d 0.00( 0.27%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9986 0.0061 0.0094 -0.0009 0.0000 0.0000 -0.0363 0.0015 0.0376 -0.0001 0.0000 0.0000 0.0000 0.0000 39. (1.98144) LP ( 1) O 13 s( 74.98%)p 0.33( 24.99%)d 0.00( 0.03%) -0.0003 0.8659 0.0075 -0.0007 0.0001 0.1832 -0.0002 0.0016 0.0005 0.4651 -0.0062 -0.0015 0.0013 0.0000 0.0000 0.0000 0.0000 -0.0104 0.0001 0.0000 0.0000 0.0000 0.0000 0.0101 0.0007 0.0103 0.0007 40. (1.89900) LP ( 2) O 13 s( 0.11%)p99.99( 99.69%)d 1.72( 0.19%) -0.0001 0.0327 -0.0078 -0.0002 0.0000 -0.9481 -0.0118 0.0018 0.0000 0.3128 0.0079 -0.0017 -0.0019 -0.0000 -0.0000 -0.0000 -0.0000 0.0323 -0.0012 -0.0000 -0.0000 -0.0000 -0.0000 0.0298 -0.0024 0.0004 -0.0008 41. (0.00645) RY*( 1) C 1 s( 1.25%)p72.73( 90.83%)d 6.34( 7.92%) 0.0000 -0.0191 0.1067 -0.0108 0.0252 0.0110 -0.7917 -0.0013 0.0114 -0.0227 0.5281 -0.0359 0.0254 -0.0000 -0.0000 -0.0000 -0.0000 -0.1094 0.2505 -0.0000 -0.0000 -0.0000 -0.0000 -0.0573 0.0320 0.0109 0.0061 42. (0.00322) RY*( 2) C 1 s( 0.47%)p99.99( 95.76%)d 8.06( 3.78%) -0.0000 -0.0105 -0.0469 0.0486 0.0036 0.0362 0.5619 -0.0257 -0.0827 0.0182 0.7744 -0.1811 -0.0100 0.0000 0.0000 0.0000 0.0000 -0.0468 0.1341 0.0000 0.0000 0.0000 0.0000 0.0466 -0.0324 0.1049 -0.0580 43. (0.00148) RY*( 3) C 1 s( 0.00%)p 1.00( 85.20%)d 0.17( 14.80%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0100 0.8889 0.2406 0.0630 0.0000 0.0000 0.2975 -0.1680 -0.1766 -0.0093 0.0000 0.0000 0.0000 0.0000 44. (0.00070) RY*( 4) C 1 s( 34.35%)p 0.29( 9.90%)d 1.62( 55.76%) -0.0000 0.0025 0.5761 -0.1067 0.0148 -0.0037 -0.0082 0.2510 0.0506 0.0089 0.1651 0.0672 -0.0384 0.0000 0.0000 0.0000 0.0000 0.6596 -0.3275 0.0000 0.0000 0.0000 0.0000 0.0392 0.0959 0.0415 -0.0523 45. (0.00056) RY*( 5) C 1 s( 4.57%)p11.58( 52.98%)d 9.28( 42.45%) 0.0000 -0.0011 0.2047 0.0619 -0.0031 -0.0091 -0.0292 -0.4864 0.3332 -0.0028 -0.0723 -0.3564 0.2213 -0.0000 -0.0000 -0.0000 -0.0000 0.1627 0.1106 -0.0000 -0.0000 -0.0000 -0.0000 0.3994 -0.4686 -0.0818 0.0062 46. (0.00038) RY*( 6) C 1 s( 0.00%)p 1.00( 1.84%)d53.39( 98.16%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0088 -0.0253 -0.0682 0.1141 0.0000 0.0000 0.6404 0.4617 0.4377 0.4082 0.0000 0.0000 0.0000 0.0000 47. (0.00035) RY*( 7) C 1 s( 19.22%)p 2.90( 55.80%)d 1.30( 24.98%) 0.0000 0.0029 0.3937 -0.1891 -0.0380 -0.0245 0.0625 -0.5559 -0.2287 0.0013 -0.0378 -0.0802 -0.4293 -0.0000 -0.0000 -0.0000 -0.0000 -0.1161 -0.0107 -0.0000 -0.0000 -0.0000 -0.0000 -0.4748 -0.0125 -0.0662 0.0785 48. (0.00022) RY*( 8) C 1 s( 47.10%)p 0.48( 22.76%)d 0.64( 30.14%) -0.0000 0.0052 0.5709 0.3808 -0.0050 -0.0130 0.1529 0.2746 0.2487 0.0168 -0.1592 -0.1151 0.1671 0.0000 0.0000 0.0000 0.0000 -0.3538 0.3368 0.0000 0.0000 0.0000 0.0000 -0.1539 0.1910 0.0409 -0.0293 49. (0.00015) RY*( 9) C 1 s( 4.57%)p 1.48( 6.77%)d19.38( 88.65%) 0.0000 -0.0373 -0.1387 0.1501 -0.0508 0.0095 0.0386 0.1245 0.0426 -0.0199 0.0657 -0.2080 0.0293 -0.0000 -0.0000 -0.0000 -0.0000 0.2224 0.0798 -0.0000 -0.0000 -0.0000 -0.0000 -0.2188 0.0767 -0.8171 0.3306 50. (0.00011) RY*(10) C 1 s( 37.21%)p 1.22( 45.52%)d 0.46( 17.27%) 0.0000 0.0063 -0.1605 0.5842 -0.0706 -0.0021 -0.1197 0.1029 -0.1901 -0.0088 -0.1123 -0.3661 -0.4974 0.0000 0.0000 0.0000 0.0000 0.2802 0.0929 0.0000 0.0000 0.0000 0.0000 -0.0110 -0.0960 0.2141 -0.1742 51. (0.00009) RY*(11) C 1 s( 0.00%)p 1.00( 36.00%)d 1.78( 64.00%) 52. (0.00006) RY*(12) C 1 s( 20.69%)p 2.16( 44.67%)d 1.67( 34.63%) 53. (0.00005) RY*(13) C 1 s( 0.00%)p 1.00( 59.78%)d 0.67( 40.22%) 54. (0.00004) RY*(14) C 1 s( 13.27%)p 2.06( 27.35%)d 4.47( 59.37%) 55. (0.00000) RY*(15) C 1 s( 89.93%)p 0.08( 7.50%)d 0.03( 2.57%) 56. (0.00001) RY*(16) C 1 s( 5.02%)p 6.38( 32.01%)d12.55( 62.97%) 57. (0.00000) RY*(17) C 1 s( 0.00%)p 1.00( 97.63%)d 0.02( 2.37%) 58. (0.00000) RY*(18) C 1 s( 0.00%)p 1.00( 5.74%)d16.41( 94.26%) 59. (0.00001) RY*(19) C 1 s( 4.18%)p22.14( 92.55%)d 0.78( 3.27%) 60. (0.00000) RY*(20) C 1 s( 0.00%)p 1.00( 13.85%)d 6.22( 86.15%) 61. (0.00001) RY*(21) C 1 s( 17.98%)p 0.85( 15.29%)d 3.71( 66.74%) 62. (0.00000) RY*(22) C 1 s( 0.33%)p 1.34( 0.45%)d99.99( 99.22%) 63. (0.00725) RY*( 1) C 2 s( 0.21%)p99.99( 98.43%)d 6.57( 1.36%) 0.0000 -0.0039 0.0448 -0.0074 0.0001 0.0098 -0.0863 0.0184 -0.0243 -0.0170 -0.9854 -0.0372 0.0552 0.0000 0.0000 0.0000 0.0000 -0.0298 0.0664 -0.0000 -0.0000 0.0000 0.0000 0.0211 -0.0829 0.0294 -0.0123 64. (0.00677) RY*( 2) C 2 s( 0.87%)p99.99( 91.32%)d 8.97( 7.81%) -0.0000 -0.0197 0.0904 0.0049 -0.0104 0.0139 -0.9482 0.0234 -0.0454 0.0064 0.1039 -0.0123 -0.0178 0.0000 0.0000 0.0000 0.0000 0.0189 -0.0981 -0.0000 -0.0000 0.0000 0.0000 0.0566 -0.1938 0.1467 -0.0764 65. (0.00083) RY*( 3) C 2 s( 69.62%)p 0.08( 5.43%)d 0.36( 24.94%) 0.0000 0.0090 0.8341 0.0040 0.0206 0.0130 0.1639 -0.0436 0.1416 0.0015 0.0537 0.0475 -0.0137 0.0000 0.0000 0.0000 0.0000 -0.1243 -0.0485 -0.0000 -0.0000 0.0000 0.0000 0.0252 -0.4338 0.0650 0.1966 66. (0.00076) RY*( 4) C 2 s( 2.85%)p12.74( 36.30%)d21.36( 60.86%) 0.0000 0.0049 0.1555 0.0654 0.0033 0.0016 0.0607 0.0611 -0.0067 -0.0090 -0.0287 -0.5451 0.2396 0.0000 -0.0000 -0.0000 -0.0000 0.4866 -0.5568 -0.0000 -0.0000 0.0000 0.0000 -0.1544 0.1598 0.1069 -0.0303 67. (0.00066) RY*( 5) C 2 s( 0.00%)p 1.00( 66.19%)d 0.51( 33.81%) 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0035 0.5662 -0.5822 -0.0480 0.0000 0.0000 -0.3735 -0.2518 -0.3130 -0.1928 -0.0000 -0.0000 -0.0000 -0.0000 68. (0.00064) RY*( 6) C 2 s( 0.00%)p 1.00( 10.35%)d 8.66( 89.65%) -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0120 0.3146 -0.0001 0.0664 -0.0000 -0.0000 -0.2900 -0.1672 0.7349 0.4943 0.0000 0.0000 0.0000 0.0000 69. (0.00054) RY*( 7) C 2 s( 10.03%)p 0.67( 6.75%)d 8.30( 83.22%) 0.0000 0.0137 0.2695 0.1630 -0.0304 0.0061 -0.0760 -0.2193 0.1058 -0.0001 -0.0043 -0.0397 0.0276 -0.0000 -0.0000 -0.0000 -0.0000 -0.3161 0.2006 0.0000 0.0000 -0.0000 -0.0000 -0.5037 0.5175 0.3312 -0.2467 70. (0.00044) RY*( 8) C 2 s( 0.00%)p 1.00( 32.27%)d 2.10( 67.73%) -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0009 0.5568 0.0647 0.0918 -0.0000 -0.0000 0.8068 -0.1570 0.0416 -0.0085 0.0000 0.0000 0.0000 0.0000 71. (0.00042) RY*( 9) C 2 s( 0.89%)p43.93( 39.04%)d67.60( 60.07%) -0.0000 0.0008 0.0901 -0.0272 -0.0058 -0.0012 -0.0273 -0.1308 0.0271 0.0175 -0.0327 0.6033 0.0804 -0.0000 -0.0000 -0.0000 -0.0000 0.7009 0.1498 0.0000 0.0000 -0.0000 -0.0000 -0.2945 0.0099 0.0155 -0.0037 72. (0.00020) RY*(10) C 2 s( 7.91%)p 1.24( 9.78%)d10.40( 82.31%) 0.0000 0.0266 -0.0704 0.2690 0.0326 -0.0246 0.1727 -0.1998 -0.0971 -0.0037 0.0140 0.1212 0.0559 -0.0000 -0.0000 -0.0000 -0.0000 0.0895 -0.0275 0.0000 0.0000 -0.0000 -0.0000 0.5141 -0.0845 0.6797 -0.2845 73. (0.00015) RY*(11) C 2 s( 53.68%)p 0.52( 28.13%)d 0.34( 18.20%) -0.0000 -0.0093 -0.1792 0.7085 -0.0509 0.0006 -0.0370 -0.3505 0.3748 0.0010 -0.0153 -0.0015 0.1277 -0.0000 -0.0000 -0.0000 -0.0000 -0.0465 -0.1051 0.0000 0.0000 -0.0000 -0.0000 -0.0809 -0.2408 -0.3221 -0.0215 74. (0.00013) RY*(12) C 2 s( 10.94%)p 1.97( 21.53%)d 6.17( 67.53%) 0.0000 -0.0088 0.2750 0.1834 -0.0100 -0.0197 -0.1152 0.2730 0.3540 -0.0046 -0.0076 -0.0049 0.0407 -0.0000 -0.0000 -0.0000 -0.0000 0.1726 0.2397 0.0000 0.0000 -0.0000 -0.0000 0.5288 0.5082 -0.2214 0.0350 75. (0.00010) RY*(13) C 2 s( 0.00%)p 1.00( 1.11%)d88.73( 98.89%) -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0031 -0.0081 0.0966 0.0418 -0.0000 -0.0000 0.0014 -0.1525 -0.5719 0.7991 0.0000 0.0000 0.0000 0.0000 76. (0.00008) RY*(14) C 2 s( 27.66%)p 2.41( 66.70%)d 0.20( 5.64%) 77. (0.00008) RY*(15) C 2 s( 0.90%)p99.99( 93.15%)d 6.58( 5.95%) 78. (0.00003) RY*(16) C 2 s( 5.08%)p 5.08( 25.83%)d13.59( 69.09%) 79. (0.00001) RY*(17) C 2 s( 8.59%)p 8.59( 73.80%)d 2.05( 17.62%) 80. (0.00001) RY*(18) C 2 s( 94.62%)p 0.02( 1.45%)d 0.04( 3.93%) 81. (0.00000) RY*(19) C 2 s( 0.00%)p 1.00( 98.63%)d 0.01( 1.37%) 82. (0.00000) RY*(20) C 2 s( 0.00%)p 1.00( 80.58%)d 0.24( 19.42%) 83. (0.00001) RY*(21) C 2 s( 0.00%)p 1.00( 10.88%)d 8.19( 89.12%) 84. (0.00001) RY*(22) C 2 s( 6.30%)p 0.40( 2.49%)d14.48( 91.21%) 85. (0.00575) RY*( 1) C 3 s( 0.66%)p99.99( 89.74%)d14.59( 9.61%) 0.0000 0.0228 0.0752 0.0062 -0.0193 -0.0135 0.3782 -0.0826 -0.0023 -0.0273 0.8640 0.0046 0.0077 -0.0000 -0.0000 -0.0000 -0.0000 -0.0149 0.1436 -0.0000 -0.0000 0.0000 0.0000 0.1513 -0.2225 -0.0511 0.0135 86. (0.00480) RY*( 2) C 3 s( 3.39%)p28.06( 95.10%)d 0.45( 1.52%) 0.0000 0.0042 0.1823 -0.0169 0.0185 -0.0386 -0.8964 0.0320 0.0376 -0.0029 0.3667 -0.0915 0.0245 0.0000 0.0000 0.0000 0.0000 0.0257 0.0745 0.0000 0.0000 -0.0000 -0.0000 -0.0459 -0.0177 -0.0630 0.0506 87. (0.00151) RY*( 3) C 3 s( 0.00%)p 1.00( 88.11%)d 0.13( 11.89%) -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0039 0.9096 0.2287 0.0378 0.0000 -0.0000 0.2442 -0.1059 0.2136 -0.0490 -0.0000 0.0000 -0.0000 0.0000 88. (0.00108) RY*( 4) C 3 s( 63.20%)p 0.16( 10.39%)d 0.42( 26.41%) 0.0000 0.0056 0.7940 -0.0038 0.0396 -0.0013 0.0673 -0.0010 -0.0058 -0.0198 -0.2466 -0.1621 0.1090 0.0000 0.0000 0.0000 0.0000 -0.1654 0.1715 0.0000 0.0000 -0.0000 -0.0000 0.4075 -0.1913 0.0599 -0.0326 89. (0.00088) RY*( 5) C 3 s( 18.45%)p 1.08( 19.92%)d 3.34( 61.63%) 0.0000 0.0087 0.3148 -0.2900 -0.0344 0.0008 0.1228 -0.1473 -0.2616 -0.0237 0.0410 -0.2731 0.1310 -0.0000 -0.0000 -0.0000 -0.0000 0.6467 -0.1162 -0.0000 -0.0000 0.0000 0.0000 -0.4020 0.1181 0.0918 0.0230 90. (0.00044) RY*( 6) C 3 s( 0.00%)p 1.00( 13.50%)d 6.41( 86.50%) -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0076 0.0818 -0.3396 0.1135 -0.0000 0.0000 0.5862 0.5871 -0.4077 -0.1028 -0.0000 0.0000 -0.0000 0.0000 91. (0.00035) RY*( 7) C 3 s( 15.17%)p 2.88( 43.65%)d 2.71( 41.18%) 0.0000 0.0084 0.0942 0.3779 -0.0009 0.0213 0.0031 0.5765 0.0081 -0.0171 0.0698 0.2843 -0.1326 0.0000 0.0000 0.0000 0.0000 0.4758 0.0560 0.0000 0.0000 -0.0000 -0.0000 0.2134 0.1842 0.2722 -0.1694 92. (0.00032) RY*( 8) C 3 s( 0.00%)p 1.00( 49.11%)d 1.04( 50.89%) 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0004 -0.3611 0.5869 -0.1274 0.0000 -0.0000 0.4790 0.1242 0.3626 -0.3641 0.0000 -0.0000 0.0000 -0.0000 93. (0.00026) RY*( 9) C 3 s( 12.30%)p 4.20( 51.67%)d 2.93( 36.04%) -0.0000 -0.0034 0.2096 0.2787 -0.0363 -0.0121 0.0360 0.0624 -0.4749 0.0001 0.0518 0.3929 0.3589 -0.0000 0.0000 0.0000 0.0000 -0.3386 0.1541 -0.0000 -0.0000 0.0000 0.0000 -0.4265 0.1922 -0.0554 0.0097 94. (0.00013) RY*(10) C 3 s( 9.58%)p 3.30( 31.64%)d 6.14( 58.78%) -0.0000 -0.0280 0.2900 -0.1007 -0.0274 -0.0003 0.1262 0.2242 0.3716 0.0015 -0.0052 0.1715 -0.2876 0.0000 0.0000 0.0000 0.0000 0.0340 0.0168 0.0000 0.0000 -0.0000 -0.0000 -0.2047 0.2283 -0.6320 0.3047 95. (0.00011) RY*(11) C 3 s( 2.13%)p38.27( 81.50%)d 7.69( 16.37%) -0.0000 -0.0047 0.1365 -0.0466 0.0215 -0.0079 -0.0913 -0.4979 0.1433 -0.0038 -0.0739 0.7202 -0.1183 -0.0000 -0.0000 -0.0000 -0.0000 0.2277 -0.0825 0.0000 0.0000 -0.0000 -0.0000 -0.0126 -0.3065 0.1033 -0.0182 96. (0.00010) RY*(12) C 3 s( 6.80%)p 4.75( 32.30%)d 8.95( 60.89%) 0.0000 0.0261 0.2208 0.1318 0.0355 -0.0159 0.0716 -0.0419 0.5121 -0.0073 0.1143 -0.1238 -0.1589 0.0000 0.0000 0.0000 0.0000 -0.2829 -0.1550 0.0000 0.0000 -0.0000 -0.0000 -0.4502 0.1355 0.4802 -0.2305 97. (0.00009) RY*(13) C 3 s( 0.00%)p 1.00( 24.71%)d 3.05( 75.29%) 98. (0.00003) RY*(14) C 3 s( 22.27%)p 2.95( 65.59%)d 0.55( 12.14%) 99. (0.00003) RY*(15) C 3 s( 45.70%)p 0.73( 33.16%)d 0.46( 21.14%) 100. (0.00000) RY*(16) C 3 s( 0.00%)p 1.00( 23.88%)d 3.19( 76.12%) 101. (0.00000) RY*(17) C 3 s( 76.21%)p 0.29( 22.40%)d 0.02( 1.39%) 102. (0.00000) RY*(18) C 3 s( 0.00%)p 1.00( 1.19%)d82.86( 98.81%) 103. (0.00000) RY*(19) C 3 s( 5.92%)p 0.73( 4.34%)d15.16( 89.74%) 104. (0.00001) RY*(20) C 3 s( 16.71%)p 1.11( 18.57%)d 3.87( 64.72%) 105. (0.00000) RY*(21) C 3 s( 0.00%)p 1.00( 99.56%)d 0.00( 0.44%) 106. (0.00000) RY*(22) C 3 s( 1.66%)p 0.14( 0.23%)d59.28( 98.12%) 107. (0.00690) RY*( 1) C 4 s( 0.31%)p99.99( 93.00%)d21.55( 6.69%) 0.0000 -0.0177 0.0088 0.0517 0.0062 -0.0099 0.6235 -0.0202 0.0242 0.0107 -0.7348 0.0147 -0.0021 -0.0000 -0.0000 -0.0000 -0.0000 -0.0231 0.1783 -0.0000 -0.0000 -0.0000 -0.0000 -0.0105 0.0345 0.1802 -0.0279 108. (0.00658) RY*( 2) C 4 s( 0.04%)p99.99( 86.92%)d99.99( 13.04%) 0.0000 0.0014 0.0167 0.0064 0.0067 -0.0201 -0.7080 0.0113 0.0421 -0.0184 -0.6030 0.0130 0.0378 -0.0000 -0.0000 -0.0000 -0.0000 -0.0579 -0.0111 -0.0000 -0.0000 -0.0000 -0.0000 0.3523 0.0530 -0.0031 -0.0009 109. (0.00325) RY*( 3) C 4 s( 0.00%)p 1.00( 28.60%)d 2.50( 71.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0047 -0.5332 0.0125 0.0397 0.0000 0.0000 0.5272 -0.0077 -0.6598 -0.0252 0.0000 0.0000 0.0000 0.0000 110. (0.00079) RY*( 4) C 4 s( 19.20%)p 0.68( 12.99%)d 3.53( 67.81%) -0.0000 0.0243 0.3391 0.2762 0.0111 -0.0068 -0.2677 -0.0845 0.1838 0.0110 -0.0501 -0.0774 0.0931 -0.0000 -0.0000 -0.0000 -0.0000 0.2428 0.1463 -0.0000 -0.0000 -0.0000 -0.0000 -0.6330 0.0635 0.4154 -0.1428 111. (0.00076) RY*( 5) C 4 s( 15.81%)p 0.66( 10.45%)d 4.66( 73.74%) -0.0000 0.0252 0.3438 0.1975 -0.0161 -0.0108 0.0687 0.0274 -0.0477 0.0073 0.2691 0.0693 -0.1391 0.0000 0.0000 0.0000 0.0000 -0.0732 0.2554 0.0000 0.0000 0.0000 0.0000 0.5945 0.0112 0.5360 -0.1610 112. (0.00055) RY*( 6) C 4 s( 24.57%)p 0.38( 9.32%)d 2.69( 66.11%) -0.0000 0.0106 0.4953 -0.0124 0.0118 -0.0073 0.1410 0.0223 -0.0237 0.0015 -0.0629 -0.2397 0.1037 0.0000 0.0000 0.0000 0.0000 0.5980 -0.4604 0.0000 0.0000 0.0000 0.0000 0.2318 0.0148 -0.1899 0.0389 113. (0.00048) RY*( 7) C 4 s( 0.00%)p 1.00( 3.39%)d28.50( 96.61%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0038 0.0800 0.1570 0.0531 0.0000 0.0000 0.6189 0.4934 0.4147 0.4094 0.0000 0.0000 0.0000 0.0000 114. (0.00040) RY*( 8) C 4 s( 0.05%)p99.99( 56.53%)d99.99( 43.42%) 0.0000 -0.0108 -0.0094 -0.0007 0.0175 -0.0079 0.0622 -0.5190 0.3011 -0.0167 0.0928 -0.3713 0.2337 0.0000 0.0000 0.0000 0.0000 -0.2087 0.0517 0.0000 0.0000 0.0000 0.0000 0.1279 0.6031 -0.0847 0.0269 115. (0.00018) RY*( 9) C 4 s( 44.64%)p 0.04( 1.67%)d 1.20( 53.69%) 0.0000 -0.0280 0.6650 -0.0046 0.0584 0.0330 0.0233 0.0729 -0.0630 -0.0376 -0.0471 0.0372 -0.0277 0.0000 0.0000 0.0000 0.0000 -0.6480 -0.1012 0.0000 0.0000 0.0000 0.0000 -0.1589 -0.0817 -0.2507 0.1093 116. (0.00012) RY*(10) C 4 s( 12.60%)p 2.75( 34.71%)d 4.18( 52.69%) 0.0000 -0.0189 0.1663 0.2276 -0.2150 -0.0051 -0.0010 -0.2965 -0.0519 0.0084 0.0223 0.4671 0.1942 0.0000 0.0000 0.0000 0.0000 0.2378 0.4884 0.0000 0.0000 0.0000 0.0000 0.0642 -0.0515 -0.4743 0.0097 117. (0.00009) RY*(11) C 4 s( 0.00%)p 1.00( 69.83%)d 0.43( 30.17%) 118. (0.00005) RY*(12) C 4 s( 8.34%)p10.14( 84.58%)d 0.85( 7.07%) 119. (0.00005) RY*(13) C 4 s( 71.52%)p 0.30( 21.27%)d 0.10( 7.21%) 120. (0.00003) RY*(14) C 4 s( 0.00%)p 1.00( 37.96%)d 1.63( 62.04%) 121. (0.00002) RY*(15) C 4 s( 4.99%)p15.77( 78.62%)d 3.29( 16.40%) 122. (0.00000) RY*(16) C 4 s( 0.00%)p 1.00( 57.49%)d 0.74( 42.51%) 123. (0.00000) RY*(17) C 4 s( 0.00%)p 1.00( 94.32%)d 0.06( 5.68%) 124. (0.00000) RY*(18) C 4 s( 0.00%)p 1.00( 8.42%)d10.88( 91.58%) 125. (0.00001) RY*(19) C 4 s( 15.15%)p 2.64( 39.92%)d 2.97( 44.94%) 126. (0.00000) RY*(20) C 4 s( 78.98%)p 0.22( 17.49%)d 0.04( 3.53%) 127. (0.00001) RY*(21) C 4 s( 2.89%)p17.95( 51.82%)d15.69( 45.30%) 128. (0.00000) RY*(22) C 4 s( 1.22%)p 0.83( 1.01%)d79.91( 97.77%) 129. (0.00611) RY*( 1) C 5 s( 0.52%)p99.99( 91.66%)d14.90( 7.82%) -0.0000 0.0189 0.0664 0.0205 -0.0073 0.0331 -0.9330 0.0146 -0.0159 0.0192 0.1916 0.0800 -0.0317 -0.0000 -0.0000 -0.0000 -0.0000 0.0557 0.0373 -0.0000 -0.0000 -0.0000 -0.0000 -0.0443 0.2575 -0.0621 0.0394 130. (0.00293) RY*( 2) C 5 s( 1.67%)p57.89( 96.86%)d 0.88( 1.47%) -0.0000 -0.0109 0.1249 0.0159 0.0276 -0.0080 0.1707 -0.0299 0.0293 0.0384 0.9519 -0.1387 -0.1042 0.0000 0.0000 0.0000 0.0000 0.0481 0.0415 0.0000 0.0000 0.0000 0.0000 0.0197 -0.0894 0.0441 -0.0178 131. (0.00125) RY*( 3) C 5 s( 63.48%)p 0.15( 9.22%)d 0.43( 27.31%) 0.0000 0.0079 0.7931 -0.0659 0.0366 0.0195 0.1388 0.2115 -0.0839 -0.0073 -0.0887 -0.0672 0.0913 0.0000 0.0000 0.0000 0.0000 0.0345 0.0720 0.0000 0.0000 0.0000 0.0000 -0.4119 0.3078 0.0381 -0.0288 132. (0.00088) RY*( 4) C 5 s( 17.38%)p 0.83( 14.50%)d 3.92( 68.12%) 0.0000 -0.0056 -0.2773 0.3090 0.0371 -0.0228 0.0887 -0.2380 0.0392 0.0066 0.0567 0.1203 -0.2464 -0.0000 -0.0000 -0.0000 -0.0000 -0.4932 0.0623 -0.0000 -0.0000 -0.0000 -0.0000 -0.5981 0.2695 -0.0427 -0.0438 133. (0.00086) RY*( 5) C 5 s( 0.00%)p 1.00( 73.92%)d 0.35( 26.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0034 0.8558 -0.0150 0.0805 0.0000 0.0000 -0.2396 0.1361 -0.3397 -0.2636 0.0000 0.0000 0.0000 0.0000 134. (0.00034) RY*( 6) C 5 s( 0.00%)p 1.00( 13.54%)d 6.38( 86.46%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0040 0.1578 0.3294 0.0447 0.0000 0.0000 -0.5937 0.1612 0.4999 0.4859 0.0000 0.0000 0.0000 0.0000 135. (0.00033) RY*( 7) C 5 s( 29.95%)p 1.56( 46.60%)d 0.78( 23.44%) 0.0000 -0.0033 0.0867 0.5395 -0.0313 0.0020 -0.1241 -0.1708 -0.2000 -0.0116 -0.0562 -0.4681 0.3988 -0.0000 -0.0000 -0.0000 -0.0000 -0.0564 0.2908 -0.0000 -0.0000 -0.0000 -0.0000 -0.0650 -0.3544 -0.1297 0.0051 136. (0.00023) RY*( 8) C 5 s( 0.00%)p 1.00( 47.80%)d 1.09( 52.20%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0066 0.3981 -0.5520 0.1217 0.0000 0.0000 0.3382 -0.3409 0.4522 0.2949 0.0000 0.0000 0.0000 0.0000 137. (0.00015) RY*( 9) C 5 s( 8.15%)p 9.43( 76.84%)d 1.84( 15.01%) -0.0000 0.0023 0.2672 0.0913 0.0418 0.0076 0.0416 -0.6347 -0.1224 0.0161 0.0427 0.5047 0.3034 -0.0000 -0.0000 -0.0000 -0.0000 -0.1035 -0.0317 -0.0000 -0.0000 -0.0000 -0.0000 0.2737 0.0916 0.2069 -0.1106 138. (0.00007) RY*(10) C 5 s( 9.18%)p 5.23( 47.97%)d 4.67( 42.85%) 139. (0.00004) RY*(11) C 5 s( 11.68%)p 1.13( 13.19%)d 6.43( 75.13%) 140. (0.00004) RY*(12) C 5 s( 9.73%)p 4.10( 39.91%)d 5.18( 50.37%) 141. (0.00000) RY*(13) C 5 s( 38.70%)p 0.71( 27.53%)d 0.87( 33.78%) 142. (0.00000) RY*(14) C 5 s( 3.70%)p 5.94( 21.98%)d20.10( 74.33%) 143. (0.00000) RY*(15) C 5 s( 6.40%)p 3.53( 22.58%)d11.10( 71.02%) 144. (0.00000) RY*(16) C 5 s( 0.00%)p 1.00( 6.49%)d14.40( 93.51%) 145. (0.00000) RY*(17) C 5 s( 93.41%)p 0.03( 2.51%)d 0.04( 4.07%) 146. (0.00001) RY*(18) C 5 s( 0.00%)p 1.00( 0.28%)d99.99( 99.72%) 147. (0.00000) RY*(19) C 5 s( 5.82%)p15.25( 88.69%)d 0.95( 5.50%) 148. (0.00000) RY*(20) C 5 s( 0.00%)p 1.00( 58.46%)d 0.71( 41.54%) 149. (0.00000) RY*(21) C 5 s( 0.00%)p 1.00( 99.56%)d 0.00( 0.44%) 150. (0.00000) RY*(22) C 5 s( 0.36%)p 0.41( 0.15%)d99.99( 99.49%) 151. (0.00616) RY*( 1) C 6 s( 0.10%)p99.99( 87.17%)d99.99( 12.72%) -0.0000 0.0225 -0.0187 0.0111 0.0064 0.0104 -0.3392 0.0003 -0.0042 0.0304 -0.8653 0.0745 -0.0358 -0.0000 -0.0000 -0.0000 -0.0000 -0.1051 0.1936 -0.0000 -0.0000 -0.0000 -0.0000 0.1363 -0.2328 -0.0733 0.0240 152. (0.00219) RY*( 2) C 6 s( 0.83%)p99.99( 98.72%)d 0.55( 0.45%) 0.0000 -0.0003 0.0799 0.0357 0.0246 -0.0428 -0.8969 0.0616 0.2207 0.0187 0.3500 -0.0109 -0.0742 -0.0000 -0.0000 -0.0000 -0.0000 -0.0459 0.0219 -0.0000 -0.0000 -0.0000 -0.0000 -0.0173 0.0389 -0.0120 -0.0016 153. (0.00068) RY*( 3) C 6 s( 0.88%)p50.87( 44.95%)d61.29( 54.16%) 0.0000 -0.0041 0.0733 -0.0568 0.0148 -0.0028 0.0660 -0.6018 0.1906 0.0004 0.0018 0.2045 -0.0697 0.0000 0.0000 0.0000 0.0000 -0.3520 0.4348 0.0000 0.0000 0.0000 0.0000 -0.2336 0.3912 -0.1264 0.0711 154. (0.00060) RY*( 4) C 6 s( 0.00%)p 1.00( 67.50%)d 0.48( 32.50%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0045 0.8020 0.1295 0.1223 0.0000 0.0000 -0.2599 -0.0745 -0.4582 0.2048 0.0000 0.0000 0.0000 0.0000 155. (0.00052) RY*( 5) C 6 s( 56.20%)p 0.15( 8.22%)d 0.63( 35.58%) -0.0000 0.0090 0.7294 -0.1703 -0.0291 0.0065 0.1077 0.0515 -0.0931 0.0118 0.1447 0.0424 -0.1907 0.0000 0.0000 0.0000 0.0000 -0.2901 0.1700 0.0000 0.0000 0.0000 0.0000 0.3734 -0.2773 0.1435 -0.0765 156. (0.00037) RY*( 6) C 6 s( 0.00%)p 1.00( 0.88%)d99.99( 99.12%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0063 0.0912 -0.0211 0.0046 0.0000 0.0000 0.6883 0.5774 -0.3994 -0.1566 0.0000 0.0000 0.0000 0.0000 157. (0.00022) RY*( 7) C 6 s( 47.27%)p 0.17( 7.96%)d 0.95( 44.77%) -0.0000 -0.0115 0.5215 0.4476 -0.0152 0.0062 -0.0166 -0.0072 -0.1343 0.0079 -0.1705 -0.1243 -0.1290 -0.0000 -0.0000 -0.0000 -0.0000 0.1001 -0.3673 -0.0000 -0.0000 -0.0000 -0.0000 -0.1734 0.3075 -0.3927 0.1548 158. (0.00014) RY*( 8) C 6 s( 5.73%)p 3.35( 19.20%)d13.11( 75.08%) -0.0000 0.0252 0.2222 -0.0767 -0.0369 0.0090 -0.1013 -0.0414 -0.2529 0.0278 -0.1193 0.2956 -0.1165 0.0000 0.0000 0.0000 0.0000 0.3071 -0.0078 0.0000 0.0000 0.0000 0.0000 -0.5408 0.0307 0.5768 -0.1739 159. (0.00011) RY*( 9) C 6 s( 41.55%)p 0.27( 11.12%)d 1.14( 47.33%) 0.0000 0.0132 -0.2547 0.5779 -0.1286 0.0020 -0.0260 0.0091 -0.2876 -0.0114 0.0433 0.1067 -0.1199 0.0000 0.0000 0.0000 0.0000 -0.5366 -0.1168 0.0000 0.0000 0.0000 0.0000 0.1290 0.0820 0.2916 -0.2516 160. (0.00008) RY*(10) C 6 s( 0.00%)p 1.00( 32.47%)d 2.08( 67.53%) 161. (0.00005) RY*(11) C 6 s( 1.25%)p49.46( 61.80%)d29.58( 36.95%) 162. (0.00005) RY*(12) C 6 s( 13.87%)p 4.77( 66.14%)d 1.44( 19.99%) 163. (0.00001) RY*(13) C 6 s( 4.94%)p13.37( 66.01%)d 5.88( 29.05%) 164. (0.00002) RY*(14) C 6 s( 23.60%)p 1.04( 24.49%)d 2.20( 51.91%) 165. (0.00000) RY*(15) C 6 s( 0.00%)p 1.00( 96.53%)d 0.04( 3.47%) 166. (0.00001) RY*(16) C 6 s( 0.00%)p 1.00( 9.40%)d 9.64( 90.60%) 167. (0.00001) RY*(17) C 6 s( 2.02%)p23.79( 47.99%)d24.78( 49.99%) 168. (0.00000) RY*(18) C 6 s( 0.00%)p 1.00( 1.18%)d84.00( 98.82%) 169. (0.00000) RY*(19) C 6 s( 77.74%)p 0.23( 18.06%)d 0.05( 4.20%) 170. (0.00001) RY*(20) C 6 s( 23.01%)p 1.41( 32.40%)d 1.94( 44.58%) 171. (0.00000) RY*(21) C 6 s( 0.00%)p 1.00( 92.08%)d 0.09( 7.92%) 172. (0.00000) RY*(22) C 6 s( 1.16%)p 5.09( 5.88%)d80.42( 92.96%) 173. (0.00047) RY*( 1) H 7 s( 98.16%)p 0.02( 1.84%) 0.0031 0.9907 0.0130 -0.0197 -0.1342 0.0000 174. (0.00020) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 175. (0.00017) RY*( 3) H 7 s( 93.92%)p 0.06( 6.08%) 0.0039 -0.0442 0.9681 -0.1217 -0.2144 0.0000 176. (0.00005) RY*( 4) H 7 s( 0.45%)p99.99( 99.55%) 177. (0.00004) RY*( 5) H 7 s( 7.51%)p12.32( 92.49%) 178. (0.00080) RY*( 1) H 8 s( 99.00%)p 0.01( 1.00%) -0.0026 0.9950 -0.0073 0.0899 -0.0435 0.0000 179. (0.00021) RY*( 2) H 8 s( 88.06%)p 0.14( 11.94%) 0.0058 0.0377 0.9376 -0.3455 -0.0087 0.0000 180. (0.00022) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 181. (0.00006) RY*( 4) H 8 s( 0.55%)p99.99( 99.45%) 182. (0.00004) RY*( 5) H 8 s( 12.43%)p 7.05( 87.57%) 183. (0.00431) RY*( 1)Cl 9 s( 0.00%)p 1.00( 33.56%)d 1.98( 66.44%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0041 0.5562 0.1607 0.0173 0.0097 0.0000 0.0000 -0.5215 0.0706 0.6170 -0.0823 0.0000 0.0000 0.0000 0.0000 184. (0.00233) RY*( 2)Cl 9 s( 0.20%)p99.99( 68.70%)d99.99( 31.10%) -0.0000 0.0000 -0.0007 0.0440 -0.0060 0.0017 0.0001 -0.0000 -0.0081 0.6138 0.0370 -0.0281 0.0110 0.0000 -0.0010 0.5540 0.0222 -0.0193 0.0108 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0785 0.0115 0.0000 0.0000 0.0000 0.0000 -0.5491 -0.0551 -0.0136 0.0033 185. (0.00074) RY*( 3)Cl 9 s( 7.07%)p 9.39( 66.39%)d 3.75( 26.53%) -0.0000 -0.0000 -0.0121 -0.0025 0.2657 -0.0001 0.0005 0.0000 -0.0442 -0.5167 -0.0849 -0.0053 0.0142 -0.0000 0.0513 0.6163 0.0634 0.0307 -0.0135 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3133 -0.0471 0.0000 0.0000 0.0000 0.0000 0.0050 -0.0274 -0.3921 0.1021 186. (0.00019) RY*( 4)Cl 9 s( 55.46%)p 0.16( 8.88%)d 0.64( 35.66%) -0.0000 -0.0000 -0.0097 0.6841 -0.2922 0.0338 0.0007 0.0000 -0.0318 -0.0711 -0.0520 0.0536 -0.0035 -0.0000 0.0347 0.0862 -0.2580 0.0008 0.0439 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4624 0.1430 0.0000 0.0000 0.0000 0.0000 -0.0214 -0.0023 0.3162 -0.1480 187. (0.00014) RY*( 5)Cl 9 s( 1.66%)p45.52( 75.35%)d13.89( 22.99%) 0.0000 -0.0000 -0.0022 0.1033 -0.0766 0.0032 0.0003 0.0000 -0.0001 -0.2822 0.5723 -0.1448 -0.0631 -0.0000 0.0161 -0.1423 0.5271 -0.1410 -0.0571 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0769 -0.0089 0.0000 0.0000 0.0000 0.0000 -0.4146 0.2093 0.0824 -0.0382 188. (0.00007) RY*( 6)Cl 9 s( 0.00%)p 1.00( 0.73%)d99.99( 99.27%) 189. (0.00002) RY*( 7)Cl 9 s( 3.49%)p17.42( 60.75%)d10.25( 35.76%) 190. (0.00003) RY*( 8)Cl 9 s( 10.56%)p 3.46( 36.55%)d 5.01( 52.89%) 191. (0.00001) RY*( 9)Cl 9 s( 11.41%)p 4.05( 46.23%)d 3.71( 42.36%) 192. (0.00000) RY*(10)Cl 9 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 193. (0.00000) RY*(11)Cl 9 s( 1.92%)p48.86( 93.73%)d 2.27( 4.36%) 194. (0.00000) RY*(12)Cl 9 s( 0.36%)p99.99( 98.57%)d 3.01( 1.07%) 195. (0.00001) RY*(13)Cl 9 s( 40.49%)p 0.56( 22.74%)d 0.91( 36.77%) 196. (0.00000) RY*(14)Cl 9 s( 0.00%)p 1.00( 99.46%)d 0.01( 0.54%) 197. (0.00000) RY*(15)Cl 9 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) 198. (0.00000) RY*(16)Cl 9 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 199. (0.00000) RY*(17)Cl 9 s( 66.87%)p 0.20( 13.29%)d 0.30( 19.83%) 200. (0.00000) RY*(18)Cl 9 s( 0.58%)p 9.29( 5.43%)d99.99( 93.99%) 201. (0.00000) RY*(19)Cl 9 s( 0.00%)p 1.00( 61.90%)d 0.62( 38.10%) 202. (0.00000) RY*(20)Cl 9 s( 0.00%)p 1.00( 4.19%)d22.87( 95.81%) 203. (0.00000) RY*(21)Cl 9 s( 1.36%)p70.93( 96.45%)d 1.61( 2.19%) 204. (0.00000) RY*(22)Cl 9 s( 0.00%)p 1.00( 0.34%)d99.99( 99.66%) 205. (0.00000) RY*(23)Cl 9 s( 0.08%)p99.99( 98.85%)d13.47( 1.07%) 206. (0.00000) RY*(24)Cl 9 s( 0.21%)p25.10( 5.15%)d99.99( 94.65%) 207. (0.00000) RY*(25)Cl 9 s( 95.98%)p 0.02( 1.54%)d 0.03( 2.48%) 208. (0.00000) RY*(26)Cl 9 s( 2.20%)p 0.85( 1.86%)d43.66( 95.94%) 209. (0.00143) RY*( 1) H 10 s( 99.98%)p 0.00( 0.02%) -0.0024 0.9999 0.0009 -0.0115 -0.0066 0.0000 210. (0.00021) RY*( 2) H 10 s( 86.43%)p 0.16( 13.57%) 0.0053 0.0010 0.9296 -0.0495 0.3651 0.0000 211. (0.00019) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 212. (0.00005) RY*( 4) H 10 s( 0.33%)p99.99( 99.67%) 213. (0.00003) RY*( 5) H 10 s( 13.31%)p 6.52( 86.69%) 214. (0.01710) RY*( 1) N 11 s( 0.00%)p 1.00( 98.28%)d 0.02( 1.72%) 0.0000 0.0002 0.0009 -0.0008 -0.0001 0.0098 0.1796 0.0073 -0.0033 -0.0538 -0.9718 -0.0547 0.0125 -0.0000 -0.0000 -0.0000 -0.0000 0.1236 -0.0008 -0.0000 -0.0000 -0.0000 -0.0000 -0.0438 0.0010 0.0003 0.0002 215. (0.00953) RY*( 2) N 11 s( 6.57%)p 9.19( 60.36%)d 5.04( 33.08%) -0.0000 0.0476 0.1513 0.2011 -0.0080 0.0399 0.7230 -0.2395 -0.0445 0.0075 0.1349 -0.0407 -0.0092 0.0000 0.0000 0.0000 0.0000 0.1901 0.0141 0.0000 0.0000 0.0000 0.0000 0.5216 0.0389 0.1308 -0.0612 216. (0.00679) RY*( 3) N 11 s( 0.00%)p 1.00( 0.28%)d99.99( 99.72%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0441 0.0280 -0.0041 0.0044 0.0000 0.0000 -0.1351 0.0030 0.9891 -0.0240 0.0000 0.0000 0.0000 0.0000 217. (0.00352) RY*( 4) N 11 s( 21.47%)p 1.61( 34.63%)d 2.04( 43.90%) -0.0000 0.0362 0.4521 -0.0882 -0.0351 0.0074 0.5173 0.2599 -0.0180 0.0016 0.0934 0.0441 -0.0056 -0.0000 -0.0000 -0.0000 -0.0000 -0.2216 0.0013 -0.0000 -0.0000 -0.0000 -0.0000 -0.5795 0.0081 -0.2294 0.0376 218. (0.00318) RY*( 5) N 11 s( 0.01%)p 1.00( 2.45%)d39.87( 97.54%) -0.0000 0.0001 0.0098 0.0017 0.0002 0.0050 -0.0208 -0.0134 -0.0007 -0.0248 0.1256 0.0861 -0.0047 0.0000 0.0000 0.0000 0.0000 0.9239 -0.0585 0.0000 0.0000 0.0000 0.0000 -0.3435 0.0220 0.0003 -0.0004 219. (0.00132) RY*( 6) N 11 s( 0.00%)p 1.00( 33.71%)d 1.97( 66.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0314 0.5647 -0.0685 0.1116 0.0000 0.0000 0.8081 -0.0381 0.0922 -0.0048 0.0000 0.0000 0.0000 0.0000 220. (0.00052) RY*( 7) N 11 s( 17.92%)p 0.75( 13.39%)d 3.83( 68.70%) 0.0000 -0.0248 0.3527 -0.2224 -0.0685 0.0227 -0.1712 -0.3073 0.0648 0.0035 -0.0296 -0.0561 0.0373 -0.0000 -0.0000 -0.0000 -0.0000 0.1021 -0.0012 -0.0000 -0.0000 -0.0000 -0.0000 0.2718 -0.1226 -0.7232 0.2542 221. (0.00018) RY*( 8) N 11 s( 61.99%)p 0.27( 16.45%)d 0.35( 21.56%) -0.0000 -0.0130 0.7631 0.1843 0.0581 0.0404 -0.3283 -0.1019 0.1511 0.0068 -0.0678 0.0958 0.0899 0.0000 0.0000 0.0000 0.0000 -0.0034 -0.0561 0.0000 0.0000 0.0000 0.0000 0.0394 -0.0920 0.4168 -0.1692 222. (0.00014) RY*( 9) N 11 s( 0.16%)p99.99( 17.08%)d99.99( 82.76%) 0.0000 -0.0019 0.0392 -0.0032 -0.0038 0.0005 -0.0223 0.0184 0.0526 0.0110 0.0022 -0.2642 -0.3119 -0.0000 -0.0000 -0.0000 -0.0000 -0.0305 -0.8519 -0.0000 -0.0000 -0.0000 -0.0000 0.0230 0.3162 -0.0175 0.0091 223. (0.00010) RY*(10) N 11 s( 0.98%)p85.25( 83.77%)d15.51( 15.24%) 224. (0.00004) RY*(11) N 11 s( 31.68%)p 1.31( 41.60%)d 0.84( 26.72%) 225. (0.00004) RY*(12) N 11 s( 0.00%)p 1.00( 67.12%)d 0.49( 32.88%) 226. (0.00001) RY*(13) N 11 s( 5.08%)p18.18( 92.41%)d 0.49( 2.51%) 227. (0.00001) RY*(14) N 11 s( 43.40%)p 0.93( 40.19%)d 0.38( 16.41%) 228. (0.00000) RY*(15) N 11 s( 0.00%)p 1.00( 99.02%)d 0.01( 0.98%) 229. (0.00000) RY*(16) N 11 s( 0.00%)p 1.00( 0.11%)d99.99( 99.89%) 230. (0.00000) RY*(17) N 11 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 231. (0.00001) RY*(18) N 11 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 232. (0.00000) RY*(19) N 11 s( 0.10%)p99.99( 96.46%)d35.12( 3.45%) 233. (0.00001) RY*(20) N 11 s( 5.80%)p 0.41( 2.38%)d15.83( 91.82%) 234. (0.00000) RY*(21) N 11 s( 98.25%)p 0.00( 0.11%)d 0.02( 1.64%) 235. (0.00000) RY*(22) N 11 s( 6.79%)p 0.08( 0.51%)d13.65( 92.70%) 236. (0.00321) RY*( 1) O 12 s( 12.69%)p 6.68( 84.73%)d 0.20( 2.59%) 0.0000 0.0037 0.3558 0.0159 -0.0026 -0.0166 0.7162 -0.0002 0.0512 0.0022 0.5691 -0.0564 -0.0659 0.0000 0.0000 0.0000 0.0000 -0.0159 -0.0267 0.0000 0.0000 0.0000 0.0000 0.0920 0.0876 -0.0921 0.0159 237. (0.00160) RY*( 2) O 12 s( 0.00%)p 1.00( 95.42%)d 0.05( 4.58%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 0.9621 -0.1660 0.0323 0.0000 0.0000 0.0276 0.0984 -0.1582 -0.1016 0.0000 0.0000 0.0000 0.0000 238. (0.00068) RY*( 3) O 12 s( 34.87%)p 1.34( 46.84%)d 0.52( 18.29%) -0.0000 -0.0078 0.4673 0.3610 -0.0024 -0.0055 0.2188 0.2870 0.1102 -0.0215 -0.5351 0.1289 -0.1502 -0.0000 -0.0000 -0.0000 -0.0000 0.0796 -0.0479 -0.0000 -0.0000 -0.0000 -0.0000 -0.4113 0.0154 -0.0520 -0.0463 239. (0.00020) RY*( 4) O 12 s( 56.03%)p 0.39( 21.77%)d 0.40( 22.20%) 0.0000 0.0016 0.5455 -0.5122 -0.0201 -0.0151 -0.3258 -0.2199 0.1598 -0.0035 0.0773 -0.1125 -0.1370 -0.0000 -0.0000 -0.0000 -0.0000 -0.3046 0.0742 -0.0000 -0.0000 -0.0000 -0.0000 -0.2759 0.1698 0.1362 -0.0157 240. (0.00015) RY*( 5) O 12 s( 6.43%)p 7.96( 51.19%)d 6.59( 42.38%) 0.0000 0.0158 0.2411 -0.0752 0.0164 -0.0394 -0.3671 0.4645 -0.0180 0.0439 0.3622 0.1624 0.0045 0.0000 0.0000 0.0000 0.0000 0.6325 -0.0889 0.0000 0.0000 0.0000 0.0000 0.0282 -0.0193 0.1175 -0.0299 241. (0.00010) RY*( 6) O 12 s( 7.93%)p 8.49( 67.31%)d 3.12( 24.76%) 0.0000 0.0046 0.0793 0.2697 -0.0148 -0.0140 -0.1580 -0.3246 -0.0639 0.0030 0.0428 -0.7091 -0.1838 -0.0000 -0.0000 -0.0000 -0.0000 0.3692 0.0130 -0.0000 -0.0000 -0.0000 -0.0000 -0.1199 -0.0433 -0.2861 0.1141 242. (0.00010) RY*( 7) O 12 s( 0.00%)p 1.00( 4.42%)d21.63( 95.58%) 243. (0.00005) RY*( 8) O 12 s( 15.51%)p 2.13( 33.07%)d 3.32( 51.43%) 244. (0.00002) RY*( 9) O 12 s( 0.00%)p 1.00( 93.16%)d 0.07( 6.84%) 245. (0.00001) RY*(10) O 12 s( 14.39%)p 5.73( 82.50%)d 0.22( 3.11%) 246. (0.00001) RY*(11) O 12 s( 11.88%)p 0.86( 10.18%)d 6.56( 77.94%) 247. (0.00000) RY*(12) O 12 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 248. (0.00001) RY*(13) O 12 s( 13.91%)p 5.54( 77.09%)d 0.65( 9.01%) 249. (0.00000) RY*(14) O 12 s( 0.01%)p99.99( 1.14%)d99.99( 98.85%) 250. (0.00000) RY*(15) O 12 s( 3.10%)p29.46( 91.36%)d 1.79( 5.54%) 251. (0.00000) RY*(16) O 12 s( 0.00%)p 1.00( 1.86%)d52.67( 98.14%) 252. (0.00000) RY*(17) O 12 s( 0.00%)p 1.00( 2.68%)d36.27( 97.32%) 253. (0.00000) RY*(18) O 12 s( 0.00%)p 1.00( 2.76%)d35.21( 97.24%) 254. (0.00001) RY*(19) O 12 s( 18.71%)p 1.62( 30.30%)d 2.72( 50.99%) 255. (0.00000) RY*(20) O 12 s( 4.62%)p 0.50( 2.32%)d20.14( 93.06%) 256. (0.00000) RY*(21) O 12 s( 99.91%)p 0.00( 0.06%)d 0.00( 0.03%) 257. (0.00000) RY*(22) O 12 s( 0.01%)p75.50( 0.80%)d99.99( 99.19%) 258. (0.00321) RY*( 1) O 13 s( 13.95%)p 5.98( 83.41%)d 0.19( 2.64%) -0.0000 0.0038 0.3734 0.0092 -0.0027 -0.0150 0.8597 -0.0200 0.0273 -0.0085 -0.2892 0.0518 0.0847 0.0000 0.0000 0.0000 0.0000 0.0747 0.0765 0.0000 0.0000 0.0000 0.0000 0.0609 0.0486 -0.0928 0.0162 259. (0.00195) RY*( 2) O 13 s( 0.00%)p 1.00( 95.50%)d 0.05( 4.50%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0173 0.9629 -0.1624 0.0335 0.0000 0.0000 -0.0304 0.0570 0.1560 0.1283 0.0000 0.0000 0.0000 0.0000 260. (0.00067) RY*( 3) O 13 s( 37.31%)p 1.18( 43.87%)d 0.50( 18.82%) -0.0000 -0.0073 0.4992 0.3519 -0.0033 -0.0135 -0.0086 0.2982 0.0556 0.0168 0.5543 -0.0250 0.1956 0.0000 0.0000 0.0000 0.0000 -0.3332 0.0472 0.0000 0.0000 0.0000 0.0000 -0.2622 -0.0193 -0.0642 -0.0421 261. (0.00023) RY*( 4) O 13 s( 56.95%)p 0.41( 23.62%)d 0.34( 19.43%) -0.0000 0.0026 0.5518 -0.5145 -0.0167 -0.0139 -0.3157 -0.2015 0.1175 -0.0057 -0.2391 -0.0284 0.1547 0.0000 0.0000 0.0000 0.0000 0.0879 0.0443 0.0000 0.0000 0.0000 0.0000 -0.3690 0.1647 0.1446 -0.0188 262. (0.00015) RY*( 5) O 13 s( 4.85%)p 9.25( 44.88%)d10.37( 50.27%) 0.0000 0.0165 0.2182 -0.0166 0.0183 -0.0224 -0.2246 0.4086 -0.0455 -0.0564 -0.4714 0.0507 -0.0289 0.0000 0.0000 0.0000 0.0000 -0.5092 0.0599 0.0000 0.0000 0.0000 0.0000 0.4761 -0.0812 0.0800 -0.0147 263. (0.00012) RY*( 6) O 13 s( 3.69%)p20.58( 75.87%)d 5.55( 20.44%) -0.0000 0.0028 0.1096 0.1566 -0.0178 -0.0055 -0.1315 -0.6058 -0.1233 -0.0028 0.0118 0.5730 0.1752 -0.0000 -0.0000 -0.0000 -0.0000 -0.2359 -0.0239 -0.0000 -0.0000 -0.0000 -0.0000 0.1651 -0.0363 -0.3205 0.1302 264. (0.00010) RY*( 7) O 13 s( 0.00%)p 1.00( 6.87%)d13.55( 93.13%) 265. (0.00006) RY*( 8) O 13 s( 13.81%)p 2.04( 28.22%)d 4.20( 57.97%) 266. (0.00003) RY*( 9) O 13 s( 0.00%)p 1.00( 89.95%)d 0.11( 10.05%) 267. (0.00002) RY*(10) O 13 s( 8.73%)p 1.77( 15.42%)d 8.69( 75.85%) 268. (0.00001) RY*(11) O 13 s( 18.74%)p 4.10( 76.90%)d 0.23( 4.36%) 269. (0.00001) RY*(12) O 13 s( 18.08%)p 4.41( 79.70%)d 0.12( 2.22%) 270. (0.00000) RY*(13) O 13 s( 99.79%)p 0.00( 0.18%)d 0.00( 0.03%) 271. (0.00000) RY*(14) O 13 s( 1.05%)p 1.84( 1.93%)d92.53( 97.02%) 272. (0.00000) RY*(15) O 13 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 273. (0.00000) RY*(16) O 13 s( 0.00%)p 1.00( 0.62%)d99.99( 99.38%) 274. (0.00000) RY*(17) O 13 s( 0.00%)p 1.00( 3.32%)d29.16( 96.68%) 275. (0.00000) RY*(18) O 13 s( 0.00%)p 1.00( 4.07%)d23.59( 95.93%) 276. (0.00001) RY*(19) O 13 s( 20.80%)p 1.56( 32.52%)d 2.24( 46.68%) 277. (0.00000) RY*(20) O 13 s( 1.57%)p 0.87( 1.37%)d61.79( 97.06%) 278. (0.00000) RY*(21) O 13 s( 0.64%)p99.99( 91.92%)d11.66( 7.44%) 279. (0.00000) RY*(22) O 13 s( 0.02%)p51.95( 0.86%)d99.99( 99.13%) 280. (0.00097) RY*( 1) H 14 s( 99.27%)p 0.01( 0.73%) -0.0028 0.9963 -0.0015 -0.0847 0.0116 0.0000 281. (0.00018) RY*( 2) H 14 s( 86.93%)p 0.15( 13.07%) 0.0060 0.0164 0.9322 0.1292 -0.3376 0.0000 282. (0.00017) RY*( 3) H 14 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 283. (0.00004) RY*( 4) H 14 s( 11.19%)p 7.93( 88.81%) 284. (0.00003) RY*( 5) H 14 s( 2.65%)p36.71( 97.35%) 285. (0.02200) BD*( 1) C 1 - C 2 ( 51.13%) 0.7151* C 1 s( 34.24%)p 1.92( 65.61%)d 0.00( 0.15%) 0.0001 0.5851 -0.0112 -0.0027 0.0003 0.2955 -0.0308 -0.0016 -0.0009 0.7534 -0.0002 -0.0111 0.0028 0.0000 0.0000 0.0000 0.0000 0.0086 0.0077 0.0000 0.0000 0.0000 0.0000 -0.0174 -0.0088 -0.0305 0.0040 ( 48.87%) -0.6990* C 2 s( 38.41%)p 1.60( 61.51%)d 0.00( 0.08%) -0.0000 0.6197 -0.0015 -0.0034 -0.0002 -0.2143 -0.0229 0.0031 -0.0003 -0.7540 0.0105 0.0080 0.0013 0.0000 0.0000 0.0000 0.0000 0.0049 0.0068 0.0000 0.0000 0.0000 0.0000 -0.0124 -0.0102 -0.0206 0.0038 286. (0.01515) BD*( 1) C 1 - C 6 ( 49.57%) 0.7040* C 1 s( 35.93%)p 1.78( 63.96%)d 0.00( 0.11%) 0.0001 -0.5992 0.0170 -0.0017 -0.0003 0.7824 -0.0069 -0.0116 0.0012 0.1589 -0.0436 0.0040 -0.0008 -0.0000 -0.0000 -0.0000 -0.0000 0.0024 -0.0051 -0.0000 -0.0000 -0.0000 -0.0000 -0.0173 -0.0105 0.0257 -0.0022 ( 50.43%) -0.7102* C 6 s( 35.62%)p 1.80( 64.27%)d 0.00( 0.12%) -0.0001 -0.5967 0.0112 -0.0001 -0.0005 -0.7928 0.0229 0.0114 -0.0000 -0.1095 -0.0377 0.0067 -0.0024 -0.0000 -0.0000 -0.0000 -0.0000 -0.0121 -0.0020 -0.0000 -0.0000 -0.0000 -0.0000 -0.0136 -0.0118 0.0259 -0.0025 287. (0.30497) BD*( 2) C 1 - C 6 ( 51.02%) 0.7143* C 1 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0131 0.0161 0.0025 0.0000 0.0000 -0.0148 -0.0074 0.0142 -0.0022 0.0000 0.0000 0.0000 0.0000 ( 48.98%) -0.6998* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0142 0.0160 0.0026 0.0000 0.0000 0.0118 0.0054 0.0139 0.0024 0.0000 0.0000 0.0000 0.0000 288. (0.01358) BD*( 1) C 1 - H 14 ( 37.64%) 0.6135* C 1 s( 29.68%)p 2.37( 70.28%)d 0.00( 0.04%) -0.0003 0.5444 0.0223 0.0012 -0.0005 0.5456 0.0089 -0.0009 -0.0043 -0.6363 -0.0072 -0.0043 0.0018 -0.0000 -0.0000 -0.0000 -0.0000 -0.0116 -0.0115 -0.0000 -0.0000 -0.0000 -0.0000 -0.0003 -0.0007 -0.0112 -0.0026 ( 62.36%) -0.7897* H 14 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0013 0.0009 -0.0161 0.0142 -0.0000 289. (0.02326) BD*( 1) C 2 - C 3 ( 49.45%) 0.7032* C 2 s( 37.85%)p 1.64( 62.08%)d 0.00( 0.07%) -0.0000 -0.6152 -0.0018 0.0035 0.0003 0.4618 0.0188 -0.0068 -0.0001 -0.6377 0.0169 0.0080 0.0009 -0.0000 -0.0000 -0.0000 -0.0000 0.0104 0.0119 -0.0000 -0.0000 -0.0000 -0.0000 0.0058 0.0035 0.0206 -0.0038 ( 50.55%) -0.7110* C 3 s( 34.45%)p 1.90( 65.38%)d 0.00( 0.17%) 0.0002 -0.5868 0.0129 0.0062 -0.0009 -0.5307 0.0258 0.0045 -0.0003 0.6092 0.0136 -0.0099 0.0029 -0.0000 -0.0000 -0.0000 -0.0000 0.0216 0.0090 -0.0000 -0.0000 -0.0000 -0.0000 0.0108 0.0011 0.0313 -0.0047 290. (0.37462) BD*( 2) C 2 - C 3 ( 45.86%) 0.6772* C 2 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9998 -0.0067 -0.0136 -0.0067 -0.0000 -0.0000 0.0066 0.0050 -0.0056 -0.0051 0.0000 0.0000 0.0000 0.0000 ( 54.14%) -0.7358* C 3 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9996 -0.0059 -0.0156 -0.0039 0.0000 -0.0000 -0.0001 -0.0028 0.0241 0.0039 -0.0000 0.0000 -0.0000 0.0000 291. (0.10632) BD*( 1) C 2 - N 11 ( 62.94%) 0.7933* C 2 s( 23.58%)p 3.24( 76.31%)d 0.00( 0.10%) -0.0002 0.4855 -0.0088 0.0085 0.0004 0.8598 0.0005 0.0001 -0.0048 0.1546 0.0027 -0.0002 -0.0009 0.0000 0.0000 0.0000 0.0000 0.0085 0.0047 0.0000 0.0000 0.0000 0.0000 0.0246 0.0126 -0.0124 -0.0057 ( 37.06%) -0.6088* N 11 s( 35.67%)p 1.80( 64.27%)d 0.00( 0.06%) 0.0001 0.5959 0.0397 0.0009 0.0007 -0.7885 -0.0265 -0.0181 -0.0010 -0.1409 -0.0048 -0.0032 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0086 0.0002 0.0000 0.0000 0.0000 0.0000 0.0229 0.0008 -0.0035 -0.0019 292. (0.02781) BD*( 1) C 3 - C 4 ( 50.02%) 0.7073* C 3 s( 35.59%)p 1.81( 64.29%)d 0.00( 0.12%) -0.0001 0.5962 -0.0194 0.0047 0.0000 -0.7923 0.0186 0.0089 -0.0002 -0.1149 -0.0381 0.0077 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0145 0.0011 0.0000 0.0000 0.0000 0.0000 0.0135 0.0121 -0.0253 0.0006 ( 49.98%) -0.7069* C 4 s( 38.32%)p 1.61( 61.60%)d 0.00( 0.08%) 0.0001 0.6190 -0.0055 0.0032 0.0007 0.7594 0.0010 -0.0080 0.0066 0.1968 -0.0231 0.0010 -0.0030 0.0000 0.0000 0.0000 0.0000 -0.0032 0.0083 0.0000 0.0000 0.0000 0.0000 0.0109 0.0146 -0.0202 -0.0032 293. (0.01388) BD*( 1) C 3 - H 10 ( 36.98%) 0.6081* C 3 s( 29.81%)p 2.35( 70.14%)d 0.00( 0.05%) 0.0003 -0.5455 -0.0232 -0.0023 0.0008 -0.2962 0.0019 0.0019 0.0029 -0.7832 -0.0105 -0.0015 0.0033 -0.0000 -0.0000 -0.0000 -0.0000 -0.0112 -0.0064 -0.0000 -0.0000 -0.0000 -0.0000 0.0060 0.0092 0.0140 0.0007 ( 63.02%) -0.7938* H 10 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0022 -0.0009 0.0098 0.0180 -0.0000 294. (0.02843) BD*( 1) C 4 - C 5 ( 49.34%) 0.7024* C 4 s( 38.62%)p 1.59( 61.30%)d 0.00( 0.08%) -0.0000 -0.6214 0.0087 -0.0016 0.0004 0.3223 -0.0243 0.0000 -0.0023 0.7131 0.0023 -0.0073 0.0060 -0.0000 -0.0000 -0.0000 -0.0000 0.0001 -0.0120 -0.0000 -0.0000 -0.0000 -0.0000 0.0109 0.0109 0.0197 0.0033 ( 50.66%) -0.7117* C 5 s( 35.04%)p 1.85( 64.84%)d 0.00( 0.12%) -0.0000 -0.5918 0.0142 -0.0033 -0.0004 -0.2509 -0.0301 0.0077 -0.0018 -0.7639 0.0278 0.0092 0.0013 -0.0000 -0.0000 -0.0000 -0.0000 -0.0188 -0.0030 -0.0000 -0.0000 -0.0000 -0.0000 0.0124 0.0092 0.0251 -0.0025 295. (0.37770) BD*( 2) C 4 - C 5 ( 46.22%) 0.6798* C 4 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9997 -0.0055 -0.0174 -0.0031 -0.0000 -0.0000 0.0056 -0.0044 0.0009 0.0132 -0.0000 -0.0000 -0.0000 -0.0000 ( 53.78%) -0.7334* C 5 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9996 -0.0074 -0.0176 -0.0033 -0.0000 -0.0000 -0.0191 -0.0005 -0.0110 -0.0055 -0.0000 -0.0000 -0.0000 -0.0000 296. (0.03124) BD*( 1) C 4 -Cl 9 ( 53.55%) 0.7318* C 4 s( 22.74%)p 3.38( 76.81%)d 0.02( 0.45%) -0.0001 0.4765 0.0174 -0.0068 -0.0004 -0.5635 0.0023 0.0072 0.0068 0.6710 -0.0030 -0.0094 -0.0086 0.0000 0.0000 0.0000 0.0000 -0.0487 -0.0032 0.0000 0.0000 0.0000 0.0000 -0.0082 -0.0008 -0.0447 0.0082 ( 46.45%) -0.6815*Cl 9 s( 17.37%)p 4.74( 82.28%)d 0.02( 0.35%) 0.0000 0.0002 0.4151 0.0377 0.0015 -0.0001 -0.0000 0.0001 0.5833 -0.0321 0.0058 0.0005 0.0004 -0.0001 -0.6928 0.0380 -0.0071 -0.0004 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0504 -0.0056 0.0000 0.0000 0.0000 0.0000 -0.0088 -0.0009 -0.0288 -0.0037 297. (0.01659) BD*( 1) C 5 - C 6 ( 49.56%) 0.7040* C 5 s( 35.79%)p 1.79( 64.07%)d 0.00( 0.14%) 0.0002 -0.5981 0.0146 0.0052 -0.0004 -0.4962 -0.0229 0.0107 -0.0013 0.6264 -0.0372 -0.0059 -0.0002 -0.0000 -0.0000 -0.0000 -0.0000 0.0232 0.0068 -0.0000 -0.0000 -0.0000 -0.0000 -0.0036 0.0032 0.0271 -0.0055 ( 50.44%) -0.7102* C 6 s( 35.57%)p 1.81( 64.33%)d 0.00( 0.10%) -0.0001 -0.5962 0.0136 0.0010 0.0006 0.5314 -0.0429 -0.0057 -0.0012 -0.5989 -0.0125 0.0127 -0.0010 -0.0000 -0.0000 -0.0000 -0.0000 0.0133 0.0118 -0.0000 -0.0000 -0.0000 -0.0000 0.0093 0.0009 0.0250 -0.0020 298. (0.01331) BD*( 1) C 5 - H 8 ( 38.54%) 0.6208* C 5 s( 29.04%)p 2.44( 70.91%)d 0.00( 0.05%) -0.0003 0.5384 0.0212 0.0026 -0.0008 -0.8296 -0.0156 -0.0018 0.0022 -0.1437 0.0053 -0.0013 -0.0005 -0.0000 -0.0000 -0.0000 -0.0000 0.0084 0.0009 -0.0000 -0.0000 -0.0000 -0.0000 0.0141 0.0102 -0.0105 -0.0018 ( 61.46%) -0.7840* H 8 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0010 0.0011 0.0197 0.0036 -0.0000 299. (0.01314) BD*( 1) C 6 - H 7 ( 39.00%) 0.6245* C 6 s( 28.68%)p 2.48( 71.27%)d 0.00( 0.04%) -0.0004 0.5352 0.0202 0.0007 0.0001 -0.2929 -0.0069 -0.0016 0.0004 -0.7916 -0.0142 -0.0029 0.0013 -0.0000 -0.0000 -0.0000 -0.0000 0.0095 0.0072 -0.0000 -0.0000 -0.0000 -0.0000 -0.0127 -0.0081 -0.0082 -0.0037 ( 61.00%) -0.7810* H 7 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0004 0.0010 0.0068 0.0192 -0.0000 300. (0.05602) BD*( 1) N 11 - O 12 ( 51.00%) 0.7142* N 11 s( 32.07%)p 2.12( 67.84%)d 0.00( 0.09%) 0.0001 0.5657 -0.0253 -0.0011 -0.0007 0.5383 -0.0488 -0.0013 -0.0021 -0.6208 0.0282 -0.0062 0.0020 0.0000 0.0000 0.0000 0.0000 -0.0258 -0.0074 0.0000 0.0000 0.0000 0.0000 -0.0046 -0.0019 -0.0127 -0.0042 ( 49.00%) -0.7000* O 12 s( 24.91%)p 3.00( 74.66%)d 0.02( 0.42%) 0.0000 0.4987 -0.0215 0.0043 -0.0002 -0.5247 0.0149 0.0073 0.0000 0.6856 -0.0314 -0.0073 0.0009 0.0000 0.0000 0.0000 0.0000 -0.0551 -0.0036 0.0000 0.0000 0.0000 0.0000 -0.0138 -0.0015 -0.0311 -0.0023 301. (0.05613) BD*( 1) N 11 - O 13 ( 51.00%) 0.7141* N 11 s( 32.07%)p 2.11( 67.83%)d 0.00( 0.09%) 0.0001 0.5658 -0.0253 -0.0014 -0.0007 0.2901 -0.0360 -0.0036 -0.0013 0.7687 -0.0435 0.0054 -0.0026 0.0000 0.0000 0.0000 0.0000 0.0167 0.0044 0.0000 0.0000 0.0000 0.0000 -0.0202 -0.0063 -0.0128 -0.0040 ( 49.00%) -0.7000* O 13 s( 24.92%)p 3.00( 74.66%)d 0.02( 0.42%) 0.0000 0.4987 -0.0218 0.0040 -0.0002 -0.2549 0.0031 0.0045 0.0003 -0.8248 0.0347 0.0091 -0.0009 0.0000 0.0000 0.0000 0.0000 0.0330 0.0018 0.0000 0.0000 0.0000 0.0000 -0.0462 -0.0035 -0.0312 -0.0023 302. (0.61752) BD*( 2) N 11 - O 13 ( 60.52%) 0.7779* N 11 s( 0.00%)p 1.00( 99.80%)d 0.00( 0.20%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9982 0.0337 -0.0170 0.0052 0.0000 0.0000 0.0081 0.0021 0.0445 -0.0005 0.0000 0.0000 0.0000 0.0000 ( 39.48%) -0.6283* O 13 s( 0.00%)p 1.00( 99.70%)d 0.00( 0.30%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9984 -0.0082 0.0122 -0.0015 0.0000 0.0000 -0.0209 0.0006 -0.0503 -0.0013 0.0000 0.0000 0.0000 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 2 90.0 71.2 -- -- -- 90.0 252.3 1.1 2. BD ( 1) C 1 - C 6 90.0 189.4 -- -- -- 90.0 10.7 1.2 3. BD ( 2) C 1 - C 6 90.0 189.4 0.0 0.0 90.0 0.0 0.0 90.0 4. BD ( 1) C 1 - H 14 90.0 311.4 90.0 310.4 1.0 -- -- -- 6. BD ( 2) C 2 - C 3 90.0 128.6 0.0 0.0 90.0 0.0 0.0 90.0 8. BD ( 1) C 3 - C 4 90.0 190.8 -- -- -- 90.0 12.8 2.0 9. BD ( 1) C 3 - H 10 90.0 68.9 90.0 69.9 1.0 -- -- -- 10. BD ( 1) C 4 - C 5 90.0 249.5 90.0 247.5 2.0 -- -- -- 11. BD ( 2) C 4 - C 5 90.0 249.5 0.0 0.0 90.0 0.0 0.0 90.0 13. BD ( 1) C 5 - C 6 90.0 310.1 90.0 311.2 1.1 90.0 128.8 1.3 16. BD ( 1) N 11 - O 12 90.0 307.7 90.0 309.2 1.5 -- -- -- 17. BD ( 1) N 11 - O 13 90.0 72.6 90.0 71.1 1.5 -- -- -- 18. BD ( 2) N 11 - O 13 90.0 72.6 0.0 0.0 90.0 0.0 0.0 90.0 34. LP ( 2)Cl 9 -- -- 90.0 220.0 -- -- -- -- 35. LP ( 3)Cl 9 -- -- 0.0 0.0 -- -- -- -- 37. LP ( 2) O 12 -- -- 90.0 218.5 -- -- -- -- 38. LP ( 3) O 12 -- -- 0.0 0.0 -- -- -- -- 40. LP ( 2) O 13 -- -- 90.0 161.7 -- -- -- -- 287. BD*( 2) C 1 - C 6 90.0 189.4 0.0 0.0 90.0 0.0 0.0 90.0 290. BD*( 2) C 2 - C 3 90.0 128.6 0.0 0.0 90.0 0.0 0.0 90.0 295. BD*( 2) C 4 - C 5 90.0 249.5 0.0 0.0 90.0 0.0 0.0 90.0 302. BD*( 2) N 11 - O 13 90.0 72.6 0.0 0.0 90.0 0.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 85. RY*( 1) C 3 0.98 1.85 0.038 1. BD ( 1) C 1 - C 2 / 86. RY*( 2) C 3 0.68 1.70 0.031 1. BD ( 1) C 1 - C 2 / 93. RY*( 9) C 3 0.58 3.44 0.040 1. BD ( 1) C 1 - C 2 /151. RY*( 1) C 6 1.46 2.00 0.048 1. BD ( 1) C 1 - C 2 /152. RY*( 2) C 6 1.31 2.09 0.047 1. BD ( 1) C 1 - C 2 /214. RY*( 1) N 11 1.28 1.88 0.044 1. BD ( 1) C 1 - C 2 /286. BD*( 1) C 1 - C 6 2.62 1.29 0.052 1. BD ( 1) C 1 - C 2 /288. BD*( 1) C 1 - H 14 1.28 1.16 0.035 1. BD ( 1) C 1 - C 2 /289. BD*( 1) C 2 - C 3 4.72 1.28 0.069 1. BD ( 1) C 1 - C 2 /293. BD*( 1) C 3 - H 10 2.03 1.15 0.043 1. BD ( 1) C 1 - C 2 /299. BD*( 1) C 6 - H 7 2.38 1.15 0.047 1. BD ( 1) C 1 - C 2 /301. BD*( 1) N 11 - O 13 2.23 1.15 0.046 2. BD ( 1) C 1 - C 6 / 63. RY*( 1) C 2 0.78 2.16 0.037 2. BD ( 1) C 1 - C 6 / 64. RY*( 2) C 2 2.05 1.78 0.054 2. BD ( 1) C 1 - C 6 /130. RY*( 2) C 5 2.32 1.71 0.057 2. BD ( 1) C 1 - C 6 /285. BD*( 1) C 1 - C 2 3.06 1.27 0.056 2. BD ( 1) C 1 - C 6 /288. BD*( 1) C 1 - H 14 1.26 1.15 0.034 2. BD ( 1) C 1 - C 6 /291. BD*( 1) C 2 - N 11 4.56 0.98 0.061 2. BD ( 1) C 1 - C 6 /297. BD*( 1) C 5 - C 6 2.58 1.27 0.051 2. BD ( 1) C 1 - C 6 /298. BD*( 1) C 5 - H 8 2.35 1.14 0.046 2. BD ( 1) C 1 - C 6 /299. BD*( 1) C 6 - H 7 0.94 1.14 0.029 3. BD ( 2) C 1 - C 6 /290. BD*( 2) C 2 - C 3 21.41 0.27 0.069 3. BD ( 2) C 1 - C 6 /295. BD*( 2) C 4 - C 5 23.24 0.27 0.071 4. BD ( 1) C 1 - H 14 / 63. RY*( 1) C 2 0.60 1.98 0.031 4. BD ( 1) C 1 - H 14 / 64. RY*( 2) C 2 1.11 1.60 0.038 4. BD ( 1) C 1 - H 14 / 66. RY*( 4) C 2 0.71 3.07 0.042 4. BD ( 1) C 1 - H 14 /151. RY*( 1) C 6 1.25 1.80 0.042 4. BD ( 1) C 1 - H 14 /285. BD*( 1) C 1 - C 2 0.80 1.08 0.026 4. BD ( 1) C 1 - H 14 /286. BD*( 1) C 1 - C 6 0.92 1.09 0.028 4. BD ( 1) C 1 - H 14 /289. BD*( 1) C 2 - C 3 4.46 1.08 0.062 4. BD ( 1) C 1 - H 14 /291. BD*( 1) C 2 - N 11 1.16 0.80 0.028 4. BD ( 1) C 1 - H 14 /297. BD*( 1) C 5 - C 6 3.60 1.08 0.056 4. BD ( 1) C 1 - H 14 /299. BD*( 1) C 6 - H 7 0.53 0.95 0.020 5. BD ( 1) C 2 - C 3 / 41. RY*( 1) C 1 1.19 2.02 0.044 5. BD ( 1) C 2 - C 3 / 47. RY*( 7) C 1 0.58 2.90 0.037 5. BD ( 1) C 2 - C 3 /107. RY*( 1) C 4 0.75 1.73 0.032 5. BD ( 1) C 2 - C 3 /108. RY*( 2) C 4 1.08 1.53 0.036 5. BD ( 1) C 2 - C 3 /214. RY*( 1) N 11 1.36 1.88 0.045 5. BD ( 1) C 2 - C 3 /285. BD*( 1) C 1 - C 2 4.61 1.28 0.069 5. BD ( 1) C 2 - C 3 /288. BD*( 1) C 1 - H 14 1.94 1.16 0.043 5. BD ( 1) C 2 - C 3 /292. BD*( 1) C 3 - C 4 3.46 1.28 0.059 5. BD ( 1) C 2 - C 3 /293. BD*( 1) C 3 - H 10 1.47 1.15 0.037 5. BD ( 1) C 2 - C 3 /296. BD*( 1) C 4 -Cl 9 5.04 0.87 0.059 5. BD ( 1) C 2 - C 3 /300. BD*( 1) N 11 - O 12 2.23 1.15 0.046 6. BD ( 2) C 2 - C 3 / 43. RY*( 3) C 1 1.33 0.72 0.030 6. BD ( 2) C 2 - C 3 /109. RY*( 3) C 4 0.54 1.13 0.024 6. BD ( 2) C 2 - C 3 /219. RY*( 6) N 11 0.75 1.55 0.034 6. BD ( 2) C 2 - C 3 /287. BD*( 2) C 1 - C 6 20.22 0.30 0.070 6. BD ( 2) C 2 - C 3 /295. BD*( 2) C 4 - C 5 18.29 0.28 0.064 6. BD ( 2) C 2 - C 3 /302. BD*( 2) N 11 - O 13 23.94 0.14 0.056 7. BD ( 1) C 2 - N 11 / 41. RY*( 1) C 1 0.91 2.09 0.039 7. BD ( 1) C 2 - N 11 / 85. RY*( 1) C 3 1.07 1.92 0.041 7. BD ( 1) C 2 - N 11 /236. RY*( 1) O 12 1.56 1.65 0.045 7. BD ( 1) C 2 - N 11 /258. RY*( 1) O 13 1.54 1.65 0.045 7. BD ( 1) C 2 - N 11 /285. BD*( 1) C 1 - C 2 0.58 1.35 0.025 7. BD ( 1) C 2 - N 11 /286. BD*( 1) C 1 - C 6 1.47 1.36 0.040 7. BD ( 1) C 2 - N 11 /289. BD*( 1) C 2 - C 3 0.55 1.35 0.024 7. BD ( 1) C 2 - N 11 /292. BD*( 1) C 3 - C 4 1.40 1.35 0.039 8. BD ( 1) C 3 - C 4 / 63. RY*( 1) C 2 2.14 2.19 0.061 8. BD ( 1) C 3 - C 4 / 64. RY*( 2) C 2 0.53 1.81 0.028 8. BD ( 1) C 3 - C 4 /129. RY*( 1) C 5 2.03 1.89 0.056 8. BD ( 1) C 3 - C 4 /130. RY*( 2) C 5 0.59 1.73 0.029 8. BD ( 1) C 3 - C 4 /289. BD*( 1) C 2 - C 3 3.30 1.29 0.058 8. BD ( 1) C 3 - C 4 /291. BD*( 1) C 2 - N 11 3.78 1.01 0.056 8. BD ( 1) C 3 - C 4 /293. BD*( 1) C 3 - H 10 1.70 1.16 0.040 8. BD ( 1) C 3 - C 4 /294. BD*( 1) C 4 - C 5 3.53 1.28 0.060 8. BD ( 1) C 3 - C 4 /298. BD*( 1) C 5 - H 8 2.14 1.16 0.045 9. BD ( 1) C 3 - H 10 / 64. RY*( 2) C 2 1.77 1.60 0.048 9. BD ( 1) C 3 - H 10 / 65. RY*( 3) C 2 0.51 2.21 0.030 9. BD ( 1) C 3 - H 10 / 66. RY*( 4) C 2 0.60 3.07 0.039 9. BD ( 1) C 3 - H 10 /107. RY*( 1) C 4 1.09 1.54 0.037 9. BD ( 1) C 3 - H 10 /111. RY*( 5) C 4 0.53 2.11 0.030 9. BD ( 1) C 3 - H 10 /285. BD*( 1) C 1 - C 2 4.20 1.08 0.060 9. BD ( 1) C 3 - H 10 /289. BD*( 1) C 2 - C 3 0.97 1.08 0.029 9. BD ( 1) C 3 - H 10 /291. BD*( 1) C 2 - N 11 1.19 0.80 0.028 9. BD ( 1) C 3 - H 10 /292. BD*( 1) C 3 - C 4 1.42 1.08 0.035 9. BD ( 1) C 3 - H 10 /294. BD*( 1) C 4 - C 5 4.21 1.07 0.060 10. BD ( 1) C 4 - C 5 / 85. RY*( 1) C 3 1.21 1.86 0.042 10. BD ( 1) C 4 - C 5 / 86. RY*( 2) C 3 1.51 1.71 0.046 10. BD ( 1) C 4 - C 5 /151. RY*( 1) C 6 1.41 2.00 0.048 10. BD ( 1) C 4 - C 5 /152. RY*( 2) C 6 1.36 2.10 0.048 10. BD ( 1) C 4 - C 5 /292. BD*( 1) C 3 - C 4 3.51 1.29 0.060 10. BD ( 1) C 4 - C 5 /293. BD*( 1) C 3 - H 10 2.33 1.16 0.046 10. BD ( 1) C 4 - C 5 /297. BD*( 1) C 5 - C 6 2.85 1.29 0.054 10. BD ( 1) C 4 - C 5 /298. BD*( 1) C 5 - H 8 1.25 1.16 0.034 10. BD ( 1) C 4 - C 5 /299. BD*( 1) C 6 - H 7 2.04 1.16 0.044 11. BD ( 2) C 4 - C 5 / 87. RY*( 3) C 3 1.54 0.70 0.032 11. BD ( 2) C 4 - C 5 /154. RY*( 4) C 6 0.60 0.86 0.022 11. BD ( 2) C 4 - C 5 /183. RY*( 1)Cl 9 2.38 0.96 0.047 11. BD ( 2) C 4 - C 5 /287. BD*( 2) C 1 - C 6 17.40 0.30 0.065 11. BD ( 2) C 4 - C 5 /290. BD*( 2) C 2 - C 3 22.12 0.29 0.072 12. BD ( 1) C 4 -Cl 9 /129. RY*( 1) C 5 0.56 1.87 0.029 12. BD ( 1) C 4 -Cl 9 /289. BD*( 1) C 2 - C 3 2.11 1.27 0.046 12. BD ( 1) C 4 -Cl 9 /297. BD*( 1) C 5 - C 6 2.15 1.27 0.047 13. BD ( 1) C 5 - C 6 / 41. RY*( 1) C 1 0.68 2.00 0.033 13. BD ( 1) C 5 - C 6 / 42. RY*( 2) C 1 2.27 1.77 0.057 13. BD ( 1) C 5 - C 6 /107. RY*( 1) C 4 0.64 1.72 0.030 13. BD ( 1) C 5 - C 6 /108. RY*( 2) C 4 1.09 1.51 0.036 13. BD ( 1) C 5 - C 6 /286. BD*( 1) C 1 - C 6 2.50 1.27 0.051 13. BD ( 1) C 5 - C 6 /288. BD*( 1) C 1 - H 14 2.41 1.15 0.047 13. BD ( 1) C 5 - C 6 /294. BD*( 1) C 4 - C 5 3.47 1.26 0.059 13. BD ( 1) C 5 - C 6 /296. BD*( 1) C 4 -Cl 9 5.12 0.86 0.059 13. BD ( 1) C 5 - C 6 /298. BD*( 1) C 5 - H 8 1.11 1.14 0.032 13. BD ( 1) C 5 - C 6 /299. BD*( 1) C 6 - H 7 0.95 1.14 0.030 14. BD ( 1) C 5 - H 8 /107. RY*( 1) C 4 1.27 1.54 0.040 14. BD ( 1) C 5 - H 8 /110. RY*( 4) C 4 0.59 2.07 0.031 14. BD ( 1) C 5 - H 8 /151. RY*( 1) C 6 1.35 1.80 0.044 14. BD ( 1) C 5 - H 8 /153. RY*( 3) C 6 0.54 2.00 0.030 14. BD ( 1) C 5 - H 8 /286. BD*( 1) C 1 - C 6 3.61 1.09 0.056 14. BD ( 1) C 5 - H 8 /292. BD*( 1) C 3 - C 4 4.43 1.08 0.062 14. BD ( 1) C 5 - H 8 /294. BD*( 1) C 4 - C 5 0.95 1.08 0.029 14. BD ( 1) C 5 - H 8 /297. BD*( 1) C 5 - C 6 0.76 1.09 0.026 14. BD ( 1) C 5 - H 8 /299. BD*( 1) C 6 - H 7 0.52 0.96 0.020 15. BD ( 1) C 6 - H 7 / 41. RY*( 1) C 1 1.66 1.82 0.049 15. BD ( 1) C 6 - H 7 / 45. RY*( 5) C 1 0.56 2.39 0.033 15. BD ( 1) C 6 - H 7 /129. RY*( 1) C 5 1.48 1.68 0.045 15. BD ( 1) C 6 - H 7 /285. BD*( 1) C 1 - C 2 3.60 1.08 0.056 15. BD ( 1) C 6 - H 7 /286. BD*( 1) C 1 - C 6 0.62 1.09 0.023 15. BD ( 1) C 6 - H 7 /294. BD*( 1) C 4 - C 5 3.65 1.07 0.056 15. BD ( 1) C 6 - H 7 /297. BD*( 1) C 5 - C 6 0.61 1.08 0.023 16. BD ( 1) N 11 - O 12 / 63. RY*( 1) C 2 1.47 2.53 0.055 16. BD ( 1) N 11 - O 12 /214. RY*( 1) N 11 0.88 2.24 0.040 16. BD ( 1) N 11 - O 12 /289. BD*( 1) C 2 - C 3 0.62 1.64 0.029 16. BD ( 1) N 11 - O 12 /291. BD*( 1) C 2 - N 11 0.73 1.35 0.029 17. BD ( 1) N 11 - O 13 / 63. RY*( 1) C 2 1.77 2.53 0.060 17. BD ( 1) N 11 - O 13 /214. RY*( 1) N 11 0.87 2.24 0.040 17. BD ( 1) N 11 - O 13 /285. BD*( 1) C 1 - C 2 0.63 1.64 0.029 17. BD ( 1) N 11 - O 13 /291. BD*( 1) C 2 - N 11 0.69 1.35 0.028 18. BD ( 2) N 11 - O 13 / 38. LP ( 3) O 12 12.39 0.17 0.078 18. BD ( 2) N 11 - O 13 /237. RY*( 2) O 12 1.24 1.32 0.036 18. BD ( 2) N 11 - O 13 /290. BD*( 2) C 2 - C 3 3.10 0.46 0.037 18. BD ( 2) N 11 - O 13 /302. BD*( 2) N 11 - O 13 7.44 0.32 0.052 19. CR ( 1) C 1 / 63. RY*( 1) C 2 2.32 11.49 0.146 19. CR ( 1) C 1 /152. RY*( 2) C 6 1.39 11.41 0.112 19. CR ( 1) C 1 /289. BD*( 1) C 2 - C 3 1.01 10.59 0.093 19. CR ( 1) C 1 /291. BD*( 1) C 2 - N 11 0.58 10.31 0.071 19. CR ( 1) C 1 /297. BD*( 1) C 5 - C 6 0.72 10.60 0.078 20. CR ( 1) C 2 / 42. RY*( 2) C 1 1.49 11.15 0.115 20. CR ( 1) C 2 / 86. RY*( 2) C 3 1.08 11.07 0.098 20. CR ( 1) C 2 / 88. RY*( 4) C 3 0.54 11.54 0.071 20. CR ( 1) C 2 /215. RY*( 2) N 11 0.66 11.38 0.078 20. CR ( 1) C 2 /285. BD*( 1) C 1 - C 2 0.74 10.65 0.079 20. CR ( 1) C 2 /286. BD*( 1) C 1 - C 6 0.56 10.66 0.069 20. CR ( 1) C 2 /289. BD*( 1) C 2 - C 3 0.68 10.65 0.076 20. CR ( 1) C 2 /291. BD*( 1) C 2 - N 11 1.03 10.37 0.095 20. CR ( 1) C 2 /292. BD*( 1) C 3 - C 4 0.57 10.65 0.070 21. CR ( 1) C 3 / 63. RY*( 1) C 2 1.37 11.49 0.112 21. CR ( 1) C 3 / 64. RY*( 2) C 2 0.98 11.11 0.093 21. CR ( 1) C 3 /108. RY*( 2) C 4 2.18 10.84 0.137 21. CR ( 1) C 3 /285. BD*( 1) C 1 - C 2 1.03 10.60 0.094 21. CR ( 1) C 3 /294. BD*( 1) C 4 - C 5 0.98 10.59 0.091 21. CR ( 1) C 3 /296. BD*( 1) C 4 -Cl 9 0.89 10.19 0.086 22. CR ( 1) C 4 / 86. RY*( 2) C 3 1.70 11.09 0.123 22. CR ( 1) C 4 /130. RY*( 2) C 5 1.96 11.11 0.132 22. CR ( 1) C 4 /289. BD*( 1) C 2 - C 3 0.64 10.67 0.074 22. CR ( 1) C 4 /292. BD*( 1) C 3 - C 4 0.74 10.67 0.080 22. CR ( 1) C 4 /294. BD*( 1) C 4 - C 5 0.75 10.66 0.080 22. CR ( 1) C 4 /296. BD*( 1) C 4 -Cl 9 2.40 10.26 0.141 22. CR ( 1) C 4 /297. BD*( 1) C 5 - C 6 0.62 10.67 0.073 23. CR ( 1) C 5 /108. RY*( 2) C 4 2.28 10.84 0.141 23. CR ( 1) C 5 /152. RY*( 2) C 6 1.55 11.41 0.119 23. CR ( 1) C 5 /286. BD*( 1) C 1 - C 6 0.71 10.61 0.078 23. CR ( 1) C 5 /292. BD*( 1) C 3 - C 4 0.95 10.60 0.090 23. CR ( 1) C 5 /296. BD*( 1) C 4 -Cl 9 0.94 10.19 0.088 24. CR ( 1) C 6 / 41. RY*( 1) C 1 0.60 11.34 0.074 24. CR ( 1) C 6 / 42. RY*( 2) C 1 1.19 11.10 0.102 24. CR ( 1) C 6 /129. RY*( 1) C 5 0.58 11.20 0.072 24. CR ( 1) C 6 /130. RY*( 2) C 5 0.84 11.04 0.086 24. CR ( 1) C 6 /285. BD*( 1) C 1 - C 2 0.68 10.60 0.076 24. CR ( 1) C 6 /294. BD*( 1) C 4 - C 5 0.69 10.59 0.077 26. CR ( 2)Cl 9 /107. RY*( 1) C 4 2.33 11.45 0.146 26. CR ( 2)Cl 9 /292. BD*( 1) C 3 - C 4 0.66 10.99 0.076 26. CR ( 2)Cl 9 /294. BD*( 1) C 4 - C 5 0.71 10.99 0.079 30. CR ( 1) N 11 / 64. RY*( 2) C 2 1.18 15.47 0.121 31. CR ( 1) O 12 /214. RY*( 1) N 11 2.86 20.09 0.215 31. CR ( 1) O 12 /215. RY*( 2) N 11 0.69 20.21 0.106 31. CR ( 1) O 12 /217. RY*( 4) N 11 0.52 20.73 0.093 31. CR ( 1) O 12 /291. BD*( 1) C 2 - N 11 0.96 19.20 0.124 31. CR ( 1) O 12 /301. BD*( 1) N 11 - O 13 0.75 19.36 0.109 32. CR ( 1) O 13 /214. RY*( 1) N 11 2.82 20.09 0.213 32. CR ( 1) O 13 /215. RY*( 2) N 11 0.73 20.21 0.109 32. CR ( 1) O 13 /217. RY*( 4) N 11 0.53 20.73 0.094 32. CR ( 1) O 13 /291. BD*( 1) C 2 - N 11 0.96 19.20 0.125 32. CR ( 1) O 13 /300. BD*( 1) N 11 - O 12 0.75 19.36 0.109 33. LP ( 1)Cl 9 /107. RY*( 1) C 4 3.41 1.93 0.073 33. LP ( 1)Cl 9 /292. BD*( 1) C 3 - C 4 1.57 1.48 0.043 33. LP ( 1)Cl 9 /294. BD*( 1) C 4 - C 5 1.77 1.47 0.046 34. LP ( 2)Cl 9 /108. RY*( 2) C 4 1.21 1.11 0.033 34. LP ( 2)Cl 9 /292. BD*( 1) C 3 - C 4 4.41 0.87 0.055 34. LP ( 2)Cl 9 /294. BD*( 1) C 4 - C 5 4.31 0.86 0.054 35. LP ( 3)Cl 9 /109. RY*( 3) C 4 1.07 1.17 0.032 35. LP ( 3)Cl 9 /295. BD*( 2) C 4 - C 5 12.97 0.32 0.062 36. LP ( 1) O 12 /214. RY*( 1) N 11 6.45 1.95 0.100 36. LP ( 1) O 12 /215. RY*( 2) N 11 0.71 2.08 0.034 36. LP ( 1) O 12 /217. RY*( 4) N 11 1.73 2.59 0.060 36. LP ( 1) O 12 /218. RY*( 5) N 11 0.69 3.21 0.042 36. LP ( 1) O 12 /291. BD*( 1) C 2 - N 11 4.19 1.07 0.061 36. LP ( 1) O 12 /301. BD*( 1) N 11 - O 13 2.41 1.22 0.049 37. LP ( 2) O 12 /214. RY*( 1) N 11 0.66 1.45 0.028 37. LP ( 2) O 12 /215. RY*( 2) N 11 1.78 1.57 0.048 37. LP ( 2) O 12 /217. RY*( 4) N 11 0.76 2.08 0.036 37. LP ( 2) O 12 /218. RY*( 5) N 11 0.54 2.71 0.035 37. LP ( 2) O 12 /286. BD*( 1) C 1 - C 6 0.52 0.85 0.019 37. LP ( 2) O 12 /289. BD*( 1) C 2 - C 3 0.70 0.84 0.022 37. LP ( 2) O 12 /291. BD*( 1) C 2 - N 11 12.76 0.56 0.075 37. LP ( 2) O 12 /301. BD*( 1) N 11 - O 13 20.75 0.72 0.110 38. LP ( 3) O 12 /216. RY*( 3) N 11 2.62 2.11 0.078 38. LP ( 3) O 12 /225. RY*( 12) N 11 0.72 1.23 0.031 38. LP ( 3) O 12 /237. RY*( 2) O 12 0.76 1.14 0.031 38. LP ( 3) O 12 /252. RY*( 17) O 12 0.51 2.17 0.035 38. LP ( 3) O 12 /302. BD*( 2) N 11 - O 13 169.23 0.14 0.141 39. LP ( 1) O 13 /214. RY*( 1) N 11 6.37 1.95 0.100 39. LP ( 1) O 13 /215. RY*( 2) N 11 0.77 2.08 0.036 39. LP ( 1) O 13 /217. RY*( 4) N 11 1.72 2.59 0.060 39. LP ( 1) O 13 /218. RY*( 5) N 11 0.73 3.21 0.043 39. LP ( 1) O 13 /291. BD*( 1) C 2 - N 11 4.21 1.07 0.061 39. LP ( 1) O 13 /300. BD*( 1) N 11 - O 12 2.41 1.22 0.049 40. LP ( 2) O 13 /214. RY*( 1) N 11 0.70 1.45 0.029 40. LP ( 2) O 13 /215. RY*( 2) N 11 1.75 1.57 0.048 40. LP ( 2) O 13 /217. RY*( 4) N 11 0.80 2.08 0.037 40. LP ( 2) O 13 /218. RY*( 5) N 11 0.52 2.71 0.034 40. LP ( 2) O 13 /285. BD*( 1) C 1 - C 2 0.69 0.84 0.022 40. LP ( 2) O 13 /291. BD*( 1) C 2 - N 11 12.82 0.56 0.076 40. LP ( 2) O 13 /300. BD*( 1) N 11 - O 12 20.80 0.72 0.110 287. BD*( 2) C 1 - C 6 / 43. RY*( 3) C 1 1.86 0.43 0.064 287. BD*( 2) C 1 - C 6 /154. RY*( 4) C 6 1.97 0.56 0.076 290. BD*( 2) C 2 - C 3 / 70. RY*( 8) C 2 0.72 0.89 0.052 290. BD*( 2) C 2 - C 3 / 87. RY*( 3) C 3 2.87 0.41 0.071 290. BD*( 2) C 2 - C 3 / 92. RY*( 8) C 3 0.52 1.07 0.049 291. BD*( 1) C 2 - N 11 / 65. RY*( 3) C 2 0.68 1.41 0.120 291. BD*( 1) C 2 - N 11 /221. RY*( 8) N 11 1.28 1.34 0.161 291. BD*( 1) C 2 - N 11 /286. BD*( 1) C 1 - C 6 1.16 0.29 0.067 291. BD*( 1) C 2 - N 11 /288. BD*( 1) C 1 - H 14 1.55 0.16 0.058 291. BD*( 1) C 2 - N 11 /292. BD*( 1) C 3 - C 4 1.28 0.28 0.065 291. BD*( 1) C 2 - N 11 /293. BD*( 1) C 3 - H 10 1.57 0.16 0.057 295. BD*( 2) C 4 - C 5 / 87. RY*( 3) C 3 0.66 0.42 0.034 295. BD*( 2) C 4 - C 5 /109. RY*( 3) C 4 0.88 0.85 0.056 295. BD*( 2) C 4 - C 5 /133. RY*( 5) C 5 2.56 0.91 0.099 295. BD*( 2) C 4 - C 5 /183. RY*( 1)Cl 9 0.79 0.67 0.047 295. BD*( 2) C 4 - C 5 /287. BD*( 2) C 1 - C 6 198.73 0.02 0.084 302. BD*( 2) N 11 - O 13 /216. RY*( 3) N 11 2.58 1.97 0.114 302. BD*( 2) N 11 - O 13 /225. RY*( 12) N 11 1.05 1.09 0.054 302. BD*( 2) N 11 - O 13 /237. RY*( 2) O 12 1.20 1.00 0.056 302. BD*( 2) N 11 - O 13 /259. RY*( 2) O 13 2.67 0.99 0.082 302. BD*( 2) N 11 - O 13 /274. RY*( 17) O 13 0.59 2.05 0.056 302. BD*( 2) N 11 - O 13 /290. BD*( 2) C 2 - C 3 16.91 0.14 0.062 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C6H4NO2Cl) 1. BD ( 1) C 1 - C 2 1.97499 -0.75380 289(g),286(g),299(v),301(v) 293(v),151(v),152(v),288(g) 214(v),85(v),86(v),93(v) 2. BD ( 1) C 1 - C 6 1.97486 -0.74040 291(v),285(g),297(g),298(v) 130(v),64(v),288(g),299(g) 63(v) 3. BD ( 2) C 1 - C 6 1.63899 -0.29049 295(v),290(v),38(r) 4. BD ( 1) C 1 - H 14 1.97503 -0.55312 289(v),297(v),151(v),291(v) 64(v),286(g),285(g),66(v) 63(v),299(v) 5. BD ( 1) C 2 - C 3 1.96799 -0.75367 296(v),285(g),292(g),300(v) 288(v),293(g),214(v),41(v) 108(v),107(v),47(v) 6. BD ( 2) C 2 - C 3 1.65041 -0.30345 38(r),302(v),287(v),295(v) 43(v),219(v),109(v) 7. BD ( 1) C 2 - N 11 1.98746 -0.82597 236(v),258(v),286(v),292(v) 85(v),41(v),285(g),289(g) 8. BD ( 1) C 3 - C 4 1.97547 -0.76464 291(v),294(g),289(g),63(v) 298(v),129(v),293(g),130(v) 64(v) 9. BD ( 1) C 3 - H 10 1.97317 -0.55642 294(v),285(v),64(v),292(g) 291(v),107(v),289(g),66(v) 111(v),65(v) 10. BD ( 1) C 4 - C 5 1.97965 -0.76190 292(g),297(g),293(v),299(v) 86(v),151(v),152(v),298(g) 85(v) 11. BD ( 2) C 4 - C 5 1.65035 -0.30496 290(v),287(v),183(v),87(v) 38(r),154(v) 12. BD ( 1) C 4 -Cl 9 1.98773 -0.74172 297(v),289(v),129(v) 13. BD ( 1) C 5 - C 6 1.97224 -0.74014 296(v),294(g),286(g),288(v) 42(v),298(g),108(v),299(g) 41(v),107(v) 14. BD ( 1) C 5 - H 8 1.97790 -0.55679 292(v),286(v),151(v),107(v) 294(g),297(g),110(v),153(v) 299(v) 15. BD ( 1) C 6 - H 7 1.97819 -0.55284 294(v),285(v),41(v),129(v) 286(g),297(g),45(v) 16. BD ( 1) N 11 - O 12 1.99558 -1.11233 63(v),214(g),291(g),289(v) 17. BD ( 1) N 11 - O 13 1.99569 -1.11267 63(v),214(g),291(g),285(v) 18. BD ( 2) N 11 - O 13 1.98633 -0.47539 38(v),302(g),290(v),237(v) 19. CR ( 1) C 1 1.99903 -10.07035 63(v),152(v),289(v),297(v) 291(v) 20. CR ( 1) C 2 1.99876 -10.12444 42(v),291(g),86(v),285(g) 289(g),215(v),292(v),286(v) 88(v) 21. CR ( 1) C 3 1.99884 -10.07023 108(v),63(v),285(v),294(v) 64(v),296(v),291(v) 22. CR ( 1) C 4 1.99857 -10.14126 296(g),130(v),86(v),294(g) 292(g),289(v),297(v) 23. CR ( 1) C 5 1.99896 -10.07175 108(v),152(v),292(v),296(v) 286(v) 24. CR ( 1) C 6 1.99916 -10.07374 42(v),130(v),294(v),285(v) 41(v),129(v) 25. CR ( 1)Cl 9 2.00000 -100.27596 26. CR ( 2)Cl 9 1.99969 -10.47048 107(v),294(v),292(v) 27. CR ( 3)Cl 9 1.99996 -7.24433 28. CR ( 4)Cl 9 1.99995 -7.24570 29. CR ( 5)Cl 9 1.99999 -7.24136 30. CR ( 1) N 11 1.99945 -14.42305 64(v) 31. CR ( 1) O 12 1.99979 -18.96198 214(v),291(v),301(v),215(v) 217(v) 32. CR ( 1) O 13 1.99979 -18.96191 214(v),291(v),300(v),215(v) 217(v) 33. LP ( 1)Cl 9 1.99179 -0.95443 107(v),294(v),292(v) 34. LP ( 2)Cl 9 1.97008 -0.34223 292(v),294(v),108(v) 35. LP ( 3)Cl 9 1.92269 -0.34106 295(v),109(v) 36. LP ( 1) O 12 1.98136 -0.82366 214(v),291(v),301(v),217(v) 215(v),218(v) 37. LP ( 2) O 12 1.89890 -0.31598 301(v),291(v),215(v),217(v) 289(r),214(v),218(v),286(r) 38. LP ( 3) O 12 1.44671 -0.30092 302(v),216(v),237(g),225(v) 252(g) 39. LP ( 1) O 13 1.98144 -0.82352 214(v),291(v),300(v),217(v) 215(v),218(v) 40. LP ( 2) O 13 1.89900 -0.31612 300(v),291(v),215(v),217(v) 214(v),285(r),218(v) 41. RY*( 1) C 1 0.00645 1.26276 42. RY*( 2) C 1 0.00322 1.02792 43. RY*( 3) C 1 0.00148 0.42072 44. RY*( 4) C 1 0.00070 1.71234 45. RY*( 5) C 1 0.00056 1.83305 46. RY*( 6) C 1 0.00038 2.69409 47. RY*( 7) C 1 0.00035 2.14575 48. RY*( 8) C 1 0.00022 1.49880 49. RY*( 9) C 1 0.00015 1.79043 50. RY*( 10) C 1 0.00011 2.51870 51. RY*( 11) C 1 0.00009 0.86336 52. RY*( 12) C 1 0.00006 2.62362 53. RY*( 13) C 1 0.00005 1.00702 54. RY*( 14) C 1 0.00004 1.75975 55. RY*( 15) C 1 0.00000 19.29442 56. RY*( 16) C 1 0.00001 2.60755 57. RY*( 17) C 1 0.00000 2.63738 58. RY*( 18) C 1 0.00000 3.00509 59. RY*( 19) C 1 0.00001 3.12333 60. RY*( 20) C 1 0.00000 1.59066 61. RY*( 21) C 1 0.00001 3.22873 62. RY*( 22) C 1 0.00000 3.47522 63. RY*( 1) C 2 0.00725 1.42193 64. RY*( 2) C 2 0.00677 1.04242 65. RY*( 3) C 2 0.00083 1.65473 66. RY*( 4) C 2 0.00076 2.51272 67. RY*( 5) C 2 0.00066 1.16770 68. RY*( 6) C 2 0.00064 2.21926 69. RY*( 7) C 2 0.00054 2.18877 70. RY*( 8) C 2 0.00044 0.87874 71. RY*( 9) C 2 0.00042 1.52992 72. RY*( 10) C 2 0.00020 1.52552 73. RY*( 11) C 2 0.00015 3.11926 74. RY*( 12) C 2 0.00013 2.43650 75. RY*( 13) C 2 0.00010 1.97725 76. RY*( 14) C 2 0.00008 1.93918 77. RY*( 15) C 2 0.00008 2.83748 78. RY*( 16) C 2 0.00003 3.58991 79. RY*( 17) C 2 0.00001 2.25299 80. RY*( 18) C 2 0.00001 18.55414 81. RY*( 19) C 2 0.00000 2.66033 82. RY*( 20) C 2 0.00000 0.71875 83. RY*( 21) C 2 0.00001 2.85406 84. RY*( 22) C 2 0.00001 3.15076 85. RY*( 1) C 3 0.00575 1.09787 86. RY*( 2) C 3 0.00480 0.94703 87. RY*( 3) C 3 0.00151 0.39770 88. RY*( 4) C 3 0.00108 1.41631 89. RY*( 5) C 3 0.00088 1.43422 90. RY*( 6) C 3 0.00044 2.42813 91. RY*( 7) C 3 0.00035 1.50200 92. RY*( 8) C 3 0.00032 1.05079 93. RY*( 9) C 3 0.00026 2.68789 94. RY*( 10) C 3 0.00013 1.96521 95. RY*( 11) C 3 0.00011 0.86271 96. RY*( 12) C 3 0.00010 1.95536 97. RY*( 13) C 3 0.00009 0.96341 98. RY*( 14) C 3 0.00003 7.43454 99. RY*( 15) C 3 0.00003 1.55474 100. RY*( 16) C 3 0.00000 1.28235 101. RY*( 17) C 3 0.00000 16.81261 102. RY*( 18) C 3 0.00000 3.28656 103. RY*( 19) C 3 0.00000 3.53093 104. RY*( 20) C 3 0.00001 3.22844 105. RY*( 21) C 3 0.00000 2.79117 106. RY*( 22) C 3 0.00000 3.63701 107. RY*( 1) C 4 0.00690 0.97996 108. RY*( 2) C 4 0.00658 0.77259 109. RY*( 3) C 4 0.00325 0.82818 110. RY*( 4) C 4 0.00079 1.51425 111. RY*( 5) C 4 0.00076 1.55800 112. RY*( 6) C 4 0.00055 1.98956 113. RY*( 7) C 4 0.00048 2.29443 114. RY*( 8) C 4 0.00040 2.03625 115. RY*( 9) C 4 0.00018 1.38116 116. RY*( 10) C 4 0.00012 3.70404 117. RY*( 11) C 4 0.00009 1.06723 118. RY*( 12) C 4 0.00005 4.28790 119. RY*( 13) C 4 0.00005 1.25188 120. RY*( 14) C 4 0.00003 1.76370 121. RY*( 15) C 4 0.00002 3.69919 122. RY*( 16) C 4 0.00000 1.36244 123. RY*( 17) C 4 0.00000 2.55842 124. RY*( 18) C 4 0.00000 2.31305 125. RY*( 19) C 4 0.00001 3.14889 126. RY*( 20) C 4 0.00000 17.05898 127. RY*( 21) C 4 0.00001 2.63611 128. RY*( 22) C 4 0.00000 3.47499 129. RY*( 1) C 5 0.00611 1.12972 130. RY*( 2) C 5 0.00293 0.96814 131. RY*( 3) C 5 0.00125 1.28695 132. RY*( 4) C 5 0.00088 1.37611 133. RY*( 5) C 5 0.00086 0.89163 134. RY*( 6) C 5 0.00034 1.88075 135. RY*( 7) C 5 0.00033 1.89479 136. RY*( 8) C 5 0.00023 1.34412 137. RY*( 9) C 5 0.00015 1.15064 138. RY*( 10) C 5 0.00007 2.39487 139. RY*( 11) C 5 0.00004 2.51780 140. RY*( 12) C 5 0.00004 2.57819 141. RY*( 13) C 5 0.00000 1.53577 142. RY*( 14) C 5 0.00000 2.70800 143. RY*( 15) C 5 0.00000 2.75676 144. RY*( 16) C 5 0.00000 3.07617 145. RY*( 17) C 5 0.00000 20.31725 146. RY*( 18) C 5 0.00001 1.44531 147. RY*( 19) C 5 0.00000 3.06614 148. RY*( 20) C 5 0.00000 0.68399 149. RY*( 21) C 5 0.00000 2.76582 150. RY*( 22) C 5 0.00000 3.53446 151. RY*( 1) C 6 0.00616 1.24253 152. RY*( 2) C 6 0.00219 1.33521 153. RY*( 3) C 6 0.00068 1.44820 154. RY*( 4) C 6 0.00060 0.55711 155. RY*( 5) C 6 0.00052 2.11961 156. RY*( 6) C 6 0.00037 2.61760 157. RY*( 7) C 6 0.00022 2.06778 158. RY*( 8) C 6 0.00014 1.64060 159. RY*( 9) C 6 0.00011 2.42290 160. RY*( 10) C 6 0.00008 1.00045 161. RY*( 11) C 6 0.00005 2.95116 162. RY*( 12) C 6 0.00005 3.60627 163. RY*( 13) C 6 0.00001 2.70007 164. RY*( 14) C 6 0.00002 2.76109 165. RY*( 15) C 6 0.00000 2.73683 166. RY*( 16) C 6 0.00001 1.84811 167. RY*( 17) C 6 0.00001 2.39433 168. RY*( 18) C 6 0.00000 3.05066 169. RY*( 19) C 6 0.00000 17.22888 170. RY*( 20) C 6 0.00001 1.87035 171. RY*( 21) C 6 0.00000 0.33777 172. RY*( 22) C 6 0.00000 3.39653 173. RY*( 1) H 7 0.00047 1.08832 174. RY*( 2) H 7 0.00020 1.88205 175. RY*( 3) H 7 0.00017 2.13643 176. RY*( 4) H 7 0.00005 2.53939 177. RY*( 5) H 7 0.00004 2.62282 178. RY*( 1) H 8 0.00080 1.12450 179. RY*( 2) H 8 0.00021 2.13689 180. RY*( 3) H 8 0.00022 1.88619 181. RY*( 4) H 8 0.00006 2.55304 182. RY*( 5) H 8 0.00004 2.53990 183. RY*( 1)Cl 9 0.00431 0.65013 184. RY*( 2)Cl 9 0.00233 0.65942 185. RY*( 3)Cl 9 0.00074 0.71107 186. RY*( 4)Cl 9 0.00019 0.83844 187. RY*( 5)Cl 9 0.00014 0.94114 188. RY*( 6)Cl 9 0.00007 0.52703 189. RY*( 7)Cl 9 0.00002 1.37259 190. RY*( 8)Cl 9 0.00003 1.43035 191. RY*( 9)Cl 9 0.00001 1.40646 192. RY*( 10)Cl 9 0.00000 207.75304 193. RY*( 11)Cl 9 0.00000 4.48454 194. RY*( 12)Cl 9 0.00000 23.46129 195. RY*( 13)Cl 9 0.00001 0.99153 196. RY*( 14)Cl 9 0.00000 0.85176 197. RY*( 15)Cl 9 0.00000 3.82354 198. RY*( 16)Cl 9 0.00000 23.54315 199. RY*( 17)Cl 9 0.00000 1.28868 200. RY*( 18)Cl 9 0.00000 2.59122 201. RY*( 19)Cl 9 0.00000 0.70746 202. RY*( 20)Cl 9 0.00000 2.31414 203. RY*( 21)Cl 9 0.00000 4.61703 204. RY*( 22)Cl 9 0.00000 2.38309 205. RY*( 23)Cl 9 0.00000 23.29494 206. RY*( 24)Cl 9 0.00000 2.50996 207. RY*( 25)Cl 9 0.00000 16.73933 208. RY*( 26)Cl 9 0.00000 2.42779 209. RY*( 1) H 10 0.00143 1.19816 210. RY*( 2) H 10 0.00021 1.98088 211. RY*( 3) H 10 0.00019 1.93002 212. RY*( 4) H 10 0.00005 2.66003 213. RY*( 5) H 10 0.00003 2.58228 214. RY*( 1) N 11 0.01710 1.13058 215. RY*( 2) N 11 0.00953 1.25155 216. RY*( 3) N 11 0.00679 1.81157 217. RY*( 4) N 11 0.00352 1.76337 218. RY*( 5) N 11 0.00318 2.39021 219. RY*( 6) N 11 0.00132 1.24538 220. RY*( 7) N 11 0.00052 1.74414 221. RY*( 8) N 11 0.00018 1.58713 222. RY*( 9) N 11 0.00014 4.62984 223. RY*( 10) N 11 0.00010 1.69326 224. RY*( 11) N 11 0.00004 1.92580 225. RY*( 12) N 11 0.00004 0.93214 226. RY*( 13) N 11 0.00001 3.95151 227. RY*( 14) N 11 0.00001 1.23909 228. RY*( 15) N 11 0.00000 0.55668 229. RY*( 16) N 11 0.00000 4.56679 230. RY*( 17) N 11 0.00000 3.72555 231. RY*( 18) N 11 0.00001 4.47399 232. RY*( 19) N 11 0.00000 3.90275 233. RY*( 20) N 11 0.00001 4.74826 234. RY*( 21) N 11 0.00000 34.36578 235. RY*( 22) N 11 0.00000 4.67220 236. RY*( 1) O 12 0.00321 0.82706 237. RY*( 2) O 12 0.00160 0.84232 238. RY*( 3) O 12 0.00068 1.01122 239. RY*( 4) O 12 0.00020 2.10139 240. RY*( 5) O 12 0.00015 1.37802 241. RY*( 6) O 12 0.00010 1.39633 242. RY*( 7) O 12 0.00010 1.52546 243. RY*( 8) O 12 0.00005 2.83610 244. RY*( 9) O 12 0.00002 0.88354 245. RY*( 10) O 12 0.00001 0.94828 246. RY*( 11) O 12 0.00001 1.89617 247. RY*( 12) O 12 0.00000 4.94434 248. RY*( 13) O 12 0.00001 4.35178 249. RY*( 14) O 12 0.00000 6.85841 250. RY*( 15) O 12 0.00000 5.02717 251. RY*( 16) O 12 0.00000 6.60320 252. RY*( 17) O 12 0.00000 1.86414 253. RY*( 18) O 12 0.00000 6.61153 254. RY*( 19) O 12 0.00001 1.87042 255. RY*( 20) O 12 0.00000 6.52306 256. RY*( 21) O 12 0.00000 49.45609 257. RY*( 22) O 12 0.00000 6.74657 258. RY*( 1) O 13 0.00321 0.82814 259. RY*( 2) O 13 0.00195 0.83107 260. RY*( 3) O 13 0.00067 1.05222 261. RY*( 4) O 13 0.00023 1.99646 262. RY*( 5) O 13 0.00015 1.45877 263. RY*( 6) O 13 0.00012 1.33098 264. RY*( 7) O 13 0.00010 1.50725 265. RY*( 8) O 13 0.00006 2.74231 266. RY*( 9) O 13 0.00003 0.92397 267. RY*( 10) O 13 0.00002 1.98137 268. RY*( 11) O 13 0.00001 4.77224 269. RY*( 12) O 13 0.00001 1.04343 270. RY*( 13) O 13 0.00000 49.41137 271. RY*( 14) O 13 0.00000 6.67105 272. RY*( 15) O 13 0.00000 4.93516 273. RY*( 16) O 13 0.00000 6.63334 274. RY*( 17) O 13 0.00000 1.88742 275. RY*( 18) O 13 0.00000 6.55624 276. RY*( 19) O 13 0.00001 1.61103 277. RY*( 20) O 13 0.00000 6.73203 278. RY*( 21) O 13 0.00000 4.87764 279. RY*( 22) O 13 0.00000 6.72861 280. RY*( 1) H 14 0.00097 1.28338 281. RY*( 2) H 14 0.00018 1.98481 282. RY*( 3) H 14 0.00017 1.93199 283. RY*( 4) H 14 0.00004 2.53512 284. RY*( 5) H 14 0.00003 2.62388 285. BD*( 1) C 1 - C 2 0.02200 0.52618 286. BD*( 1) C 1 - C 6 0.01515 0.53485 287. BD*( 2) C 1 - C 6 0.30497 -0.00719 290(v),295(v),154(g),43(g) 288. BD*( 1) C 1 - H 14 0.01358 0.40717 289. BD*( 1) C 2 - C 3 0.02326 0.52399 290. BD*( 2) C 2 - C 3 0.37462 -0.01593 295(v),287(v),302(v),87(g) 70(g),92(g) 291. BD*( 1) C 2 - N 11 0.10632 0.24224 293(v),288(v),221(g),286(v) 292(v),65(g) 292. BD*( 1) C 3 - C 4 0.02781 0.52437 293. BD*( 1) C 3 - H 10 0.01388 0.39891 294. BD*( 1) C 4 - C 5 0.02843 0.51830 295. BD*( 2) C 4 - C 5 0.37770 -0.02224 290(v),287(v),133(g),109(g) 183(v),87(v) 296. BD*( 1) C 4 -Cl 9 0.03124 0.11858 297. BD*( 1) C 5 - C 6 0.01659 0.53003 298. BD*( 1) C 5 - H 8 0.01331 0.39676 299. BD*( 1) C 6 - H 7 0.01314 0.40044 300. BD*( 1) N 11 - O 12 0.05602 0.40093 301. BD*( 1) N 11 - O 13 0.05613 0.40079 302. BD*( 2) N 11 - O 13 0.61752 -0.15872 38(v),290(v),259(g),216(g) 237(v),225(g),274(g) ------------------------------- Total Lewis 77.72595 ( 97.1574%) Valence non-Lewis 2.11166 ( 2.6396%) Rydberg non-Lewis 0.16239 ( 0.2030%) ------------------------------- Total unit 1 80.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-311+G(2d,p)\C6H4Cl1N1O2\BESSELMAN\17- Dec-2024\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom= Connectivity\\C6H4O2NCl meta-chloronitrobenzene\\0,1\C\C,1,1.387220713 \C,2,1.388013457,1,122.5960416\C,3,1.386014044,2,117.7995233,1,0.,0\C, 4,1.390728911,3,121.2454779,2,0.,0\C,1,1.388781374,2,118.2707614,3,0., 0\H,6,1.082529336,1,119.7970542,2,180.,0\H,5,1.0817418,6,120.7350183,1 ,180.,0\Cl,4,1.751115179,5,119.4828231,6,180.,0\H,3,1.079530902,4,121. 895021,5,180.,0\N,2,1.478274639,1,119.0215641,6,180.,0\O,11,1.22415810 5,2,117.477491,1,0.,0\O,11,1.224062435,2,117.634543,1,180.,0\H,1,1.079 930493,2,119.7663451,3,180.,0\\Version=ES64L-G16RevC.01\State=1-A'\HF= -896.5095277\RMSD=4.956e-09\Dipole=1.0741462,0.,-1.1998745\Quadrupole= -6.4551391,1.3404934,5.1146457,0.,1.6825297,0.\PG=CS [SG(C6H4Cl1N1O2)] \\@ The archive entry for this job was punched. THE LENGTH OF A MEETING IS PROPORTIONAL TO THE SQUARE OF THE PARTICIPANTS. Job cpu time: 0 days 0 hours 4 minutes 17.9 seconds. Elapsed time: 0 days 0 hours 4 minutes 18.8 seconds. File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Tue Dec 17 12:55:40 2024.